1,1'-biphenyl;phosphane;(2,4,4-trimethylcyclohexa-2,5-diene-1-carbonyl) 2,4,4-trimethylcyclohexa-2,5-diene-1-carboxylate

C32H39O3P — CID 134562722

IUPAC1,1'-biphenyl;phosphane;(2,4,4-trimethylcyclohexa-2,5-diene-1-carbonyl) 2,4,4-trimethylcyclohexa-2,5-diene-1-carboxylate
SMILESCC1=CC(C)(C)C=CC1C(=O)OC(=O)C1C=CC(C)(C)C=C1C.P.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H26O3.C12H10.H3P/c1-13-11-19(3,4)9-7-15(13)17(21)23-18(22)16-8-10-20(5,6)12-14(16)2;1-3-7-11(8-4-1)12-9-5-2-6-10-12;/h7-12,15-16H,1-6H3;1-10H;1H3
InChIKeyKXXHAJUOPPIXNC-UHFFFAOYSA-N
MW502.64 g/mol
LogP7.78
Rot. Bonds3

About 1,1'-biphenyl;phosphane;(2,4,4-trimethylcyclohexa-2,5-diene-1-carbonyl) 2,4,4-trimethylcyclohexa-2,5-diene-1-carboxylate

1,1'-biphenyl;phosphane;(2,4,4-trimethylcyclohexa-2,5-diene-1-carbonyl) 2,4,4-trimethylcyclohexa-2,5-diene-1-carboxylate (PubChem CID 134562722) has the molecular formula C32H39O3P and a molecular weight of 502.64 g/mol. Its IUPAC name is 1,1'-biphenyl;phosphane;(2,4,4-trimethylcyclohexa-2,5-diene-1-carbonyl) 2,4,4-trimethylcyclohexa-2,5-diene-1-carboxylate.

Molecular Properties

Compound Name1,1'-biphenyl;phosphane;(2,4,4-trimethylcyclohexa-2,5-diene-1-carbonyl) 2,4,4-trimethylcyclohexa-2,5-diene-1-carboxylate
PubChem CID134562722
Molecular FormulaC32H39O3P
Molecular Weight502.64 g/mol
Exact Mass502.26
IUPAC Name1,1'-biphenyl;phosphane;(2,4,4-trimethylcyclohexa-2,5-diene-1-carbonyl) 2,4,4-trimethylcyclohexa-2,5-diene-1-carboxylate
SMILESCC1=CC(C)(C)C=CC1C(=O)OC(=O)C1C=CC(C)(C)C=C1C.P.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H26O3.C12H10.H3P/c1-13-11-19(3,4)9-7-15(13)17(21)23-18(22)16-8-10-20(5,6)12-14(16)2;1-3-7-11(8-4-1)12-9-5-2-6-10-12;/h7-12,15-16H,1-6H3;1-10H;1H3
InChIKeyKXXHAJUOPPIXNC-UHFFFAOYSA-N
XLogP7.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1,1'-biphenyl;phosphane;(2,4,4-trimethylcyclohexa-2,5-diene-1-carbonyl) 2,4,4-trimethylcyclohexa-2,5-diene-1-carboxylate 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 1,1'-biphenyl;phosphane;(2,4,4-trimethylcyclohexa-2,5-diene-1-carbonyl) 2,4,4-trimethylcyclohexa-2,5-diene-1-carboxylate?
The IUPAC name of 1,1'-biphenyl;phosphane;(2,4,4-trimethylcyclohexa-2,5-diene-1-carbonyl) 2,4,4-trimethylcyclohexa-2,5-diene-1-carboxylate (CID 134562722) is 1,1'-biphenyl;phosphane;(2,4,4-trimethylcyclohexa-2,5-diene-1-carbonyl) 2,4,4-trimethylcyclohexa-2,5-diene-1-carboxylate.
What is the SMILES notation for 1,1'-biphenyl;phosphane;(2,4,4-trimethylcyclohexa-2,5-diene-1-carbonyl) 2,4,4-trimethylcyclohexa-2,5-diene-1-carboxylate?
The canonical SMILES for 1,1'-biphenyl;phosphane;(2,4,4-trimethylcyclohexa-2,5-diene-1-carbonyl) 2,4,4-trimethylcyclohexa-2,5-diene-1-carboxylate is CC1=CC(C)(C)C=CC1C(=O)OC(=O)C1C=CC(C)(C)C=C1C.P.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;phosphane;(2,4,4-trimethylcyclohexa-2,5-diene-1-carbonyl) 2,4,4-trimethylcyclohexa-2,5-diene-1-carboxylate?
The InChIKey is KXXHAJUOPPIXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3.C12H10.H3P/c1-13-11-19(3,4)9-7-15(13)17(21)23-18(22)16-8-10-20(5,6)12-14(16)2;1-3-7-11(8-4-1)12-9-5-2-6-10-12;/h7-12,15-16H,1-6H3;1-10H;1H3.
What are the key properties of 1,1'-biphenyl;phosphane;(2,4,4-trimethylcyclohexa-2,5-diene-1-carbonyl) 2,4,4-trimethylcyclohexa-2,5-diene-1-carboxylate?
1,1'-biphenyl;phosphane;(2,4,4-trimethylcyclohexa-2,5-diene-1-carbonyl) 2,4,4-trimethylcyclohexa-2,5-diene-1-carboxylate has a molecular weight of 502.64 g/mol, XLogP of 7.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;phosphane;(2,4,4-trimethylcyclohexa-2,5-diene-1-carbonyl) 2,4,4-trimethylcyclohexa-2,5-diene-1-carboxylate is sourced from PubChem (CID 134562722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).