CyMPhos

An aromatic hydrocarbon, C42H60FeP2, 682.735 g/mol.

Organic — aromatic hydrocarbon

Identifiers

Molecular formula: C₄₂H₆₀FeP₂
Molecular weight: 682.735 g/mol
Exact mass: 682.351963 g/mol
SMILES: C1CCC(P(C2CCCCC2)c23->[Fe+2]456789%10(<-c(c->4[cH-]->52)c->63)<-c2c->7[cH-]->8c->9(P(C3C4CC5CC(C4)CC3C5)C3C4CC5CC(C4)CC3C5)c->%102)CC1
InChI: Not recorded
InChIKey: Not recorded

Open in ReactionLens Use in reaction prediction

Calculated properties

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

logP: 11.3377calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 0 Å²calculated · 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: 0calculated · chemistry engine; Atoms that can accept a hydrogen bond.
Rotatable bonds: 6calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 192.59 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 1calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.1616calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon42 atoms · 73.9% by mass
P Phosphorus2 atoms · 9.1% by mass
H Hydrogen60 atoms · 8.9% by mass
Fe Iron1 atom · 8.2% by mass

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

Structure

Heavy atoms, hydrogen excluded: 45
Total atoms, hydrogen included: 105
Rings: 12
Aromatic rings: 2
Stereocentres: 11
Formal charge: 0

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 CyMPhos yet.

Structurally related

Molecules sharing this formula, or whose fingerprint is at least 40% similar to this one. Similarity is Tanimoto on Morgan fingerprints over this library only — it is a measure of structural overlap, not of how alike they behave.

1,1′-Bis(dicyclohexylphosphino)ferrocene

C34H52FeP2

Where these values came from

chemistry engine
structure perception

Not yet cross-referenced with reference compound database (bulk import); identity is refreshed on first view..

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.