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PC2yNArCF32

An aromatic amine, C30H38F6N2P2, 602.584 g/mol.

verified record, Organic — aromatic amine

Identifiers

Molecular formula
C₃₀H₃₈F₆N₂P₂
Molecular weight
602.584 g/mol
Exact mass
602.241442 g/mol
IUPAC name
3,7-dicyclohexyl-1,5-bis[4-(trifluoromethyl)phenyl]-1,5,3,7-diazadiphosphocane
SMILES
FC(F)(F)c1ccc(N2CP(C3CCCCC3)CN(c3ccc(C(F)(F)F)cc3)CP(C3CCCCC3)C2)cc1
InChI
InChI=1S/C30H38F6N2P2/c31-29(32,33)23-11-15-25(16-12-23)37-19-39(27-7-3-1-4-8-27)20-38(22-40(21-37)28-9-5-2-6-10-28)26-17-13-24(14-18-26)30(34,35)36/h11-18,27-28H,1-10,19-22H2
InChIKey
VEGYMXRBVXTDHS-UHFFFAOYSA-N
Open in ReactionLensUse in reaction prediction

Calculated properties

Derived from the structure, not from a sample; kept apart from the measurements above.

Molecular weight
602.6 g/molcalculated · reference compound database
Average mass of one molecule, from reference compound database.
Exact mass
602.24144219 Dacalculated · reference compound database
Mass of the most common isotopic form.
XLogP3
8.8calculated · reference compound database
Estimated oil/water partition, computed by reference compound database.
Polar surface area
6.5 Ųcalculated · reference compound database
Polar surface area as computed by reference compound database.
Complexity
691calculated · reference compound database
A rough measure of how intricate the structure is.
H-bond donors
0calculated · reference compound database
H-bond acceptors
8calculated · reference compound database
logP
10.51calculated · chemistry engine
Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area
6.48 Ųcalculated · chemistry engine
Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors
0calculated · chemistry engine
Atoms that can donate a hydrogen bond.
H-bond acceptors
2calculated · chemistry engine
Atoms that can accept a hydrogen bond.
Rotatable bonds
4calculated · chemistry engine
Single bonds the molecule can freely twist around.
Molar refractivity
154.9 cm³/molcalculated · chemistry engine
Relates to the molecule's polarisability.
Fraction sp³ carbons
0.6calculated · chemistry engine
Share of carbon atoms with tetrahedral bonding.
QED drug-likeness
0.2538calculated · chemistry engine
Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

Percentages are of the molecular weight above, worked out the same way the molar mass calculator does it.

Structure

Heavy atoms, hydrogen excluded
40
Total atoms, hydrogen included
78
Rings
5
Aromatic rings
2
Stereocentres
2
Formal charge
0

Functional groups

  • Tertiary aromatic amine

    A nitrogen bonded to an aromatic ring and two other carbons.

  • Halide (C–X)

    A halogen atom attached to carbon.

  • Aromatic ring

    A flat six-membered ring with delocalised electrons.

Matched by structural pattern, not by a measurement.

The molecule in three dimensions

Rotate and inspect the atoms. Loaded only when you ask, so the page stays light.

The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.

Reactions it appears in

No documented reaction with a written procedure and a source involves PC2yNArCF32 yet.

Other names for it

The systematic name on this record is 3,7-dicyclohexyl-1,5-bis[4-(trifluoromethyl)phenyl]-1,5,3,7-diazadiphosphocane.

The sources also call it EX-A15797.

Structurally related

Nothing structurally close to PC2yNArCF32 has a page here yet.

Seen alongside it in reaction records

Molecules that appear in the same recorded reactions as PC2yNArCF32. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.

1,3,5-Trimethoxybenzene

formed as a product

C₉H₁₂O₃, 168.192 g/mol.

1,1'-diphenylethylene

formed as a product

C₁₄H₁₂, 180.25 g/mol.

(Z)-(2-Butoxy-vinyl)-benzene

formed as a product

C₁₂H₁₆O, 176.259 g/mol.

(Oct-1-en-2-yl)benzene

formed as a product

C₁₄H₂₀, 188.314 g/mol.

(1-Butoxyethenyl)benzene

formed as a product

C₁₂H₁₆O, 176.259 g/mol.

Where these values came from

compound record.

What this page does not claim

Identifiers are copied from the source record, measured values are reported as published, and calculated values are marked as calculated. Nothing here is a hazard, purity or handling assessment — how the library is checked.

Where to next

More molecules under P

The rest of this shelf, a hundred names at a time.

Molar mass calculator

Work with C30H38F6N2P2 in a calculation, with every element's contribution shown.

Molarity calculator

Grams of PC2yNArCF32 for a volume and a concentration, or the concentration a mass gives.

Open in ReactionLens

The full record in the workstation: every atom, every bond, and the reactions it appears in.