(2-benzylidene-4,4-dichlorocyclohexyl)-dicyclohexylphosphane;ruthenium

C25H35Cl2PRu — CID 160502510

IUPAC(2-benzylidene-4,4-dichlorocyclohexyl)-dicyclohexylphosphane;ruthenium
SMILESClC1(Cl)CCC(P(C2CCCCC2)C2CCCCC2)C(=Cc2ccccc2)C1.[Ru]
InChIInChI=1S/C25H35Cl2P.Ru/c26-25(27)17-16-24(21(19-25)18-20-10-4-1-5-11-20)28(22-12-6-2-7-13-22)23-14-8-3-9-15-23;/h1,4-5,10-11,18,22-24H,2-3,6-9,12-17,19H2;
InChIKeyQRYUWHZLERRDDR-UHFFFAOYSA-N
MW538.51 g/mol
LogP8.94
Rot. Bonds4

About (2-benzylidene-4,4-dichlorocyclohexyl)-dicyclohexylphosphane;ruthenium

(2-benzylidene-4,4-dichlorocyclohexyl)-dicyclohexylphosphane;ruthenium (PubChem CID 160502510) has the molecular formula C25H35Cl2PRu and a molecular weight of 538.51 g/mol. Its IUPAC name is (2-benzylidene-4,4-dichlorocyclohexyl)-dicyclohexylphosphane;ruthenium.

Molecular Properties

Compound Name(2-benzylidene-4,4-dichlorocyclohexyl)-dicyclohexylphosphane;ruthenium
PubChem CID160502510
Molecular FormulaC25H35Cl2PRu
Molecular Weight538.51 g/mol
Exact Mass538.09
IUPAC Name(2-benzylidene-4,4-dichlorocyclohexyl)-dicyclohexylphosphane;ruthenium
SMILESClC1(Cl)CCC(P(C2CCCCC2)C2CCCCC2)C(=Cc2ccccc2)C1.[Ru]
InChIInChI=1S/C25H35Cl2P.Ru/c26-25(27)17-16-24(21(19-25)18-20-10-4-1-5-11-20)28(22-12-6-2-7-13-22)23-14-8-3-9-15-23;/h1,4-5,10-11,18,22-24H,2-3,6-9,12-17,19H2;
InChIKeyQRYUWHZLERRDDR-UHFFFAOYSA-N
XLogP8.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.51
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2-benzylidene-4,4-dichlorocyclohexyl)-dicyclohexylphosphane;ruthenium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-benzylidene-4,4-dichlorocyclohexyl)-dicyclohexylphosphane;ruthenium?
The IUPAC name of (2-benzylidene-4,4-dichlorocyclohexyl)-dicyclohexylphosphane;ruthenium (CID 160502510) is (2-benzylidene-4,4-dichlorocyclohexyl)-dicyclohexylphosphane;ruthenium.
What is the SMILES notation for (2-benzylidene-4,4-dichlorocyclohexyl)-dicyclohexylphosphane;ruthenium?
The canonical SMILES for (2-benzylidene-4,4-dichlorocyclohexyl)-dicyclohexylphosphane;ruthenium is ClC1(Cl)CCC(P(C2CCCCC2)C2CCCCC2)C(=Cc2ccccc2)C1.[Ru].
What is the InChIKey of (2-benzylidene-4,4-dichlorocyclohexyl)-dicyclohexylphosphane;ruthenium?
The InChIKey is QRYUWHZLERRDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35Cl2P.Ru/c26-25(27)17-16-24(21(19-25)18-20-10-4-1-5-11-20)28(22-12-6-2-7-13-22)23-14-8-3-9-15-23;/h1,4-5,10-11,18,22-24H,2-3,6-9,12-17,19H2;.
What are the key properties of (2-benzylidene-4,4-dichlorocyclohexyl)-dicyclohexylphosphane;ruthenium?
(2-benzylidene-4,4-dichlorocyclohexyl)-dicyclohexylphosphane;ruthenium has a molecular weight of 538.51 g/mol, XLogP of 8.94, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylidene-4,4-dichlorocyclohexyl)-dicyclohexylphosphane;ruthenium is sourced from PubChem (CID 160502510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).