[2-[2-bis(2,4,6-trimethylphenyl)boranylphenoxy]phenyl]-diphenylphosphane

C42H40BOP — CID 23643524

IUPAC[2-[2-bis(2,4,6-trimethylphenyl)boranylphenoxy]phenyl]-diphenylphosphane
SMILESCc1cc(C)c(B(c2ccccc2Oc2ccccc2P(c2ccccc2)c2ccccc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C42H40BOP/c1-29-25-31(3)41(32(4)26-29)43(42-33(5)27-30(2)28-34(42)6)37-21-13-14-22-38(37)44-39-23-15-16-24-40(39)45(35-17-9-7-10-18-35)36-19-11-8-12-20-36/h7-28H,1-6H3
InChIKeyIGNSLJZKVIJKCR-UHFFFAOYSA-N
MW602.57 g/mol
LogP7.60
Rot. Bonds8

About [2-[2-bis(2,4,6-trimethylphenyl)boranylphenoxy]phenyl]-diphenylphosphane

[2-[2-bis(2,4,6-trimethylphenyl)boranylphenoxy]phenyl]-diphenylphosphane (PubChem CID 23643524) has the molecular formula C42H40BOP and a molecular weight of 602.57 g/mol. Its IUPAC name is [2-[2-bis(2,4,6-trimethylphenyl)boranylphenoxy]phenyl]-diphenylphosphane.

Molecular Properties

Compound Name[2-[2-bis(2,4,6-trimethylphenyl)boranylphenoxy]phenyl]-diphenylphosphane
PubChem CID23643524
Molecular FormulaC42H40BOP
Molecular Weight602.57 g/mol
Exact Mass602.29
IUPAC Name[2-[2-bis(2,4,6-trimethylphenyl)boranylphenoxy]phenyl]-diphenylphosphane
SMILESCc1cc(C)c(B(c2ccccc2Oc2ccccc2P(c2ccccc2)c2ccccc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C42H40BOP/c1-29-25-31(3)41(32(4)26-29)43(42-33(5)27-30(2)28-34(42)6)37-21-13-14-22-38(37)44-39-23-15-16-24-40(39)45(35-17-9-7-10-18-35)36-19-11-8-12-20-36/h7-28H,1-6H3
InChIKeyIGNSLJZKVIJKCR-UHFFFAOYSA-N
XLogP7.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.57
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [2-[2-bis(2,4,6-trimethylphenyl)boranylphenoxy]phenyl]-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 [2-[2-bis(2,4,6-trimethylphenyl)boranylphenoxy]phenyl]-diphenylphosphane?
The IUPAC name of [2-[2-bis(2,4,6-trimethylphenyl)boranylphenoxy]phenyl]-diphenylphosphane (CID 23643524) is [2-[2-bis(2,4,6-trimethylphenyl)boranylphenoxy]phenyl]-diphenylphosphane.
What is the SMILES notation for [2-[2-bis(2,4,6-trimethylphenyl)boranylphenoxy]phenyl]-diphenylphosphane?
The canonical SMILES for [2-[2-bis(2,4,6-trimethylphenyl)boranylphenoxy]phenyl]-diphenylphosphane is Cc1cc(C)c(B(c2ccccc2Oc2ccccc2P(c2ccccc2)c2ccccc2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [2-[2-bis(2,4,6-trimethylphenyl)boranylphenoxy]phenyl]-diphenylphosphane?
The InChIKey is IGNSLJZKVIJKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40BOP/c1-29-25-31(3)41(32(4)26-29)43(42-33(5)27-30(2)28-34(42)6)37-21-13-14-22-38(37)44-39-23-15-16-24-40(39)45(35-17-9-7-10-18-35)36-19-11-8-12-20-36/h7-28H,1-6H3.
What are the key properties of [2-[2-bis(2,4,6-trimethylphenyl)boranylphenoxy]phenyl]-diphenylphosphane?
[2-[2-bis(2,4,6-trimethylphenyl)boranylphenoxy]phenyl]-diphenylphosphane has a molecular weight of 602.57 g/mol, XLogP of 7.60, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-bis(2,4,6-trimethylphenyl)boranylphenoxy]phenyl]-diphenylphosphane is sourced from PubChem (CID 23643524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).