2,2-bis[bis(2,4,6-trimethylphenyl)phosphanyl]acetonitrile

C38H45NP2 — CID 135069231

IUPAC2,2-bis[bis(2,4,6-trimethylphenyl)phosphanyl]acetonitrile
SMILESCc1cc(C)c(P(c2c(C)cc(C)cc2C)C(C#N)P(c2c(C)cc(C)cc2C)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C38H45NP2/c1-22-13-26(5)35(27(6)14-22)40(36-28(7)15-23(2)16-29(36)8)34(21-39)41(37-30(9)17-24(3)18-31(37)10)38-32(11)19-25(4)20-33(38)12/h13-20,34H,1-12H3
InChIKeyXUONEHZLQOMLGP-UHFFFAOYSA-N
MW577.73 g/mol
LogP8.80
Rot. Bonds6

About 2,2-bis[bis(2,4,6-trimethylphenyl)phosphanyl]acetonitrile

2,2-bis[bis(2,4,6-trimethylphenyl)phosphanyl]acetonitrile (PubChem CID 135069231) has the molecular formula C38H45NP2 and a molecular weight of 577.73 g/mol. Its IUPAC name is 2,2-bis[bis(2,4,6-trimethylphenyl)phosphanyl]acetonitrile.

Molecular Properties

Compound Name2,2-bis[bis(2,4,6-trimethylphenyl)phosphanyl]acetonitrile
PubChem CID135069231
Molecular FormulaC38H45NP2
Molecular Weight577.73 g/mol
Exact Mass577.30
IUPAC Name2,2-bis[bis(2,4,6-trimethylphenyl)phosphanyl]acetonitrile
SMILESCc1cc(C)c(P(c2c(C)cc(C)cc2C)C(C#N)P(c2c(C)cc(C)cc2C)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C38H45NP2/c1-22-13-26(5)35(27(6)14-22)40(36-28(7)15-23(2)16-29(36)8)34(21-39)41(37-30(9)17-24(3)18-31(37)10)38-32(11)19-25(4)20-33(38)12/h13-20,34H,1-12H3
InChIKeyXUONEHZLQOMLGP-UHFFFAOYSA-N
XLogP8.80
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2-bis[bis(2,4,6-trimethylphenyl)phosphanyl]acetonitrile 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[bis(2,4,6-trimethylphenyl)phosphanyl]acetonitrile?
The IUPAC name of 2,2-bis[bis(2,4,6-trimethylphenyl)phosphanyl]acetonitrile (CID 135069231) is 2,2-bis[bis(2,4,6-trimethylphenyl)phosphanyl]acetonitrile.
What is the SMILES notation for 2,2-bis[bis(2,4,6-trimethylphenyl)phosphanyl]acetonitrile?
The canonical SMILES for 2,2-bis[bis(2,4,6-trimethylphenyl)phosphanyl]acetonitrile is Cc1cc(C)c(P(c2c(C)cc(C)cc2C)C(C#N)P(c2c(C)cc(C)cc2C)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of 2,2-bis[bis(2,4,6-trimethylphenyl)phosphanyl]acetonitrile?
The InChIKey is XUONEHZLQOMLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45NP2/c1-22-13-26(5)35(27(6)14-22)40(36-28(7)15-23(2)16-29(36)8)34(21-39)41(37-30(9)17-24(3)18-31(37)10)38-32(11)19-25(4)20-33(38)12/h13-20,34H,1-12H3.
What are the key properties of 2,2-bis[bis(2,4,6-trimethylphenyl)phosphanyl]acetonitrile?
2,2-bis[bis(2,4,6-trimethylphenyl)phosphanyl]acetonitrile has a molecular weight of 577.73 g/mol, XLogP of 8.80, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[bis(2,4,6-trimethylphenyl)phosphanyl]acetonitrile is sourced from PubChem (CID 135069231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).