[3-diphenylphosphanyl-1,3,5-tris(methoxymethyl)-5-methylcyclohexyl]-diphenylphosphane

C37H44O3P2 — CID 58239955

IUPAC[3-diphenylphosphanyl-1,3,5-tris(methoxymethyl)-5-methylcyclohexyl]-diphenylphosphane
SMILESCOCC1(C)CC(COC)(P(c2ccccc2)c2ccccc2)CC(COC)(P(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C37H44O3P2/c1-35(28-38-2)25-36(29-39-3,41(31-17-9-5-10-18-31)32-19-11-6-12-20-32)27-37(26-35,30-40-4)42(33-21-13-7-14-22-33)34-23-15-8-16-24-34/h5-24H,25-30H2,1-4H3
InChIKeyKKVKTQGRNOOSOW-UHFFFAOYSA-N
MW598.70 g/mol
LogP6.86
Rot. Bonds12

About [3-diphenylphosphanyl-1,3,5-tris(methoxymethyl)-5-methylcyclohexyl]-diphenylphosphane

[3-diphenylphosphanyl-1,3,5-tris(methoxymethyl)-5-methylcyclohexyl]-diphenylphosphane (PubChem CID 58239955) has the molecular formula C37H44O3P2 and a molecular weight of 598.70 g/mol. Its IUPAC name is [3-diphenylphosphanyl-1,3,5-tris(methoxymethyl)-5-methylcyclohexyl]-diphenylphosphane.

Molecular Properties

Compound Name[3-diphenylphosphanyl-1,3,5-tris(methoxymethyl)-5-methylcyclohexyl]-diphenylphosphane
PubChem CID58239955
Molecular FormulaC37H44O3P2
Molecular Weight598.70 g/mol
Exact Mass598.28
IUPAC Name[3-diphenylphosphanyl-1,3,5-tris(methoxymethyl)-5-methylcyclohexyl]-diphenylphosphane
SMILESCOCC1(C)CC(COC)(P(c2ccccc2)c2ccccc2)CC(COC)(P(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C37H44O3P2/c1-35(28-38-2)25-36(29-39-3,41(31-17-9-5-10-18-31)32-19-11-6-12-20-32)27-37(26-35,30-40-4)42(33-21-13-7-14-22-33)34-23-15-8-16-24-34/h5-24H,25-30H2,1-4H3
InChIKeyKKVKTQGRNOOSOW-UHFFFAOYSA-N
XLogP6.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-diphenylphosphanyl-1,3,5-tris(methoxymethyl)-5-methylcyclohexyl]-diphenylphosphane 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 [3-diphenylphosphanyl-1,3,5-tris(methoxymethyl)-5-methylcyclohexyl]-diphenylphosphane?
The IUPAC name of [3-diphenylphosphanyl-1,3,5-tris(methoxymethyl)-5-methylcyclohexyl]-diphenylphosphane (CID 58239955) is [3-diphenylphosphanyl-1,3,5-tris(methoxymethyl)-5-methylcyclohexyl]-diphenylphosphane.
What is the SMILES notation for [3-diphenylphosphanyl-1,3,5-tris(methoxymethyl)-5-methylcyclohexyl]-diphenylphosphane?
The canonical SMILES for [3-diphenylphosphanyl-1,3,5-tris(methoxymethyl)-5-methylcyclohexyl]-diphenylphosphane is COCC1(C)CC(COC)(P(c2ccccc2)c2ccccc2)CC(COC)(P(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of [3-diphenylphosphanyl-1,3,5-tris(methoxymethyl)-5-methylcyclohexyl]-diphenylphosphane?
The InChIKey is KKVKTQGRNOOSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44O3P2/c1-35(28-38-2)25-36(29-39-3,41(31-17-9-5-10-18-31)32-19-11-6-12-20-32)27-37(26-35,30-40-4)42(33-21-13-7-14-22-33)34-23-15-8-16-24-34/h5-24H,25-30H2,1-4H3.
What are the key properties of [3-diphenylphosphanyl-1,3,5-tris(methoxymethyl)-5-methylcyclohexyl]-diphenylphosphane?
[3-diphenylphosphanyl-1,3,5-tris(methoxymethyl)-5-methylcyclohexyl]-diphenylphosphane has a molecular weight of 598.70 g/mol, XLogP of 6.86, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-diphenylphosphanyl-1,3,5-tris(methoxymethyl)-5-methylcyclohexyl]-diphenylphosphane is sourced from PubChem (CID 58239955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).