[2,3-bis(2,4-ditert-butylphenyl)-4-phenylphenoxy]phosphane

C40H51OP — CID 68913843

IUPAC[2,3-bis(2,4-ditert-butylphenyl)-4-phenylphenoxy]phosphane
SMILESCC(C)(C)c1ccc(-c2c(OP)ccc(-c3ccccc3)c2-c2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C40H51OP/c1-37(2,3)27-18-20-30(32(24-27)39(7,8)9)35-29(26-16-14-13-15-17-26)22-23-34(41-42)36(35)31-21-19-28(38(4,5)6)25-33(31)40(10,11)12/h13-25H,42H2,1-12H3
InChIKeyNMSCMMYBDWHNAL-UHFFFAOYSA-N
MW578.82 g/mol
LogP12.05
Rot. Bonds4

About [2,3-bis(2,4-ditert-butylphenyl)-4-phenylphenoxy]phosphane

[2,3-bis(2,4-ditert-butylphenyl)-4-phenylphenoxy]phosphane (PubChem CID 68913843) has the molecular formula C40H51OP and a molecular weight of 578.82 g/mol. Its IUPAC name is [2,3-bis(2,4-ditert-butylphenyl)-4-phenylphenoxy]phosphane.

Molecular Properties

Compound Name[2,3-bis(2,4-ditert-butylphenyl)-4-phenylphenoxy]phosphane
PubChem CID68913843
Molecular FormulaC40H51OP
Molecular Weight578.82 g/mol
Exact Mass578.37
IUPAC Name[2,3-bis(2,4-ditert-butylphenyl)-4-phenylphenoxy]phosphane
SMILESCC(C)(C)c1ccc(-c2c(OP)ccc(-c3ccccc3)c2-c2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C40H51OP/c1-37(2,3)27-18-20-30(32(24-27)39(7,8)9)35-29(26-16-14-13-15-17-26)22-23-34(41-42)36(35)31-21-19-28(38(4,5)6)25-33(31)40(10,11)12/h13-25H,42H2,1-12H3
InChIKeyNMSCMMYBDWHNAL-UHFFFAOYSA-N
XLogP12.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.82
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [2,3-bis(2,4-ditert-butylphenyl)-4-phenylphenoxy]phosphane 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 [2,3-bis(2,4-ditert-butylphenyl)-4-phenylphenoxy]phosphane?
The IUPAC name of [2,3-bis(2,4-ditert-butylphenyl)-4-phenylphenoxy]phosphane (CID 68913843) is [2,3-bis(2,4-ditert-butylphenyl)-4-phenylphenoxy]phosphane.
What is the SMILES notation for [2,3-bis(2,4-ditert-butylphenyl)-4-phenylphenoxy]phosphane?
The canonical SMILES for [2,3-bis(2,4-ditert-butylphenyl)-4-phenylphenoxy]phosphane is CC(C)(C)c1ccc(-c2c(OP)ccc(-c3ccccc3)c2-c2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of [2,3-bis(2,4-ditert-butylphenyl)-4-phenylphenoxy]phosphane?
The InChIKey is NMSCMMYBDWHNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51OP/c1-37(2,3)27-18-20-30(32(24-27)39(7,8)9)35-29(26-16-14-13-15-17-26)22-23-34(41-42)36(35)31-21-19-28(38(4,5)6)25-33(31)40(10,11)12/h13-25H,42H2,1-12H3.
What are the key properties of [2,3-bis(2,4-ditert-butylphenyl)-4-phenylphenoxy]phosphane?
[2,3-bis(2,4-ditert-butylphenyl)-4-phenylphenoxy]phosphane has a molecular weight of 578.82 g/mol, XLogP of 12.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(2,4-ditert-butylphenyl)-4-phenylphenoxy]phosphane is sourced from PubChem (CID 68913843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).