2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]benzene-1,4-dicarbonitrile

C27H20BrN2P — CID 100975952

IUPAC2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]benzene-1,4-dicarbonitrile
SMILESN#Cc1ccc(C#N)c(CP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C27H20BrN2P/c28-31(25-10-4-1-5-11-25,26-12-6-2-7-13-26,27-14-8-3-9-15-27)21-24-18-22(19-29)16-17-23(24)20-30/h1-18H,21H2
InChIKeyUEEZGELCTYFWNV-UHFFFAOYSA-N
MW483.35 g/mol
LogP5.77
Rot. Bonds5

About 2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]benzene-1,4-dicarbonitrile

2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]benzene-1,4-dicarbonitrile (PubChem CID 100975952) has the molecular formula C27H20BrN2P and a molecular weight of 483.35 g/mol. Its IUPAC name is 2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]benzene-1,4-dicarbonitrile
PubChem CID100975952
Molecular FormulaC27H20BrN2P
Molecular Weight483.35 g/mol
Exact Mass482.05
IUPAC Name2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]benzene-1,4-dicarbonitrile
SMILESN#Cc1ccc(C#N)c(CP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C27H20BrN2P/c28-31(25-10-4-1-5-11-25,26-12-6-2-7-13-26,27-14-8-3-9-15-27)21-24-18-22(19-29)16-17-23(24)20-30/h1-18H,21H2
InChIKeyUEEZGELCTYFWNV-UHFFFAOYSA-N
XLogP5.77
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.35
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]benzene-1,4-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-methylpropyl)benzene-1,4-dicarbonitrile
CID 86195160
2-(2-phenylphenyl)benzene-1,4-dicarbonitrile
CID 126496747
bromo-[[2-[2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]phenoxy]phenyl]methyl]-triphenyl-λ5-phosphane
CID 134869477
2-[[2-[(3-cyanophenyl)methyl]hydrazinyl]methyl]benzonitrile
CID 90896173
azane;benzene-1,2-dicarbonitrile
CID 141338892
bromo-[(2-bromo-5-fluorophenyl)methyl]-triphenyl-lambda5-phosphane
CID 13426565
2-[(2-cyanophenyl)methyl]benzonitrile
CID 19390291
4-[(2-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843617
4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]benzonitrile
CID 13447714
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
3-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
CID 8977260
2-(2-bromoethyl)benzonitrile
CID 57227888

Frequently Asked Questions

What is the IUPAC name of 2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]benzene-1,4-dicarbonitrile?
The IUPAC name of 2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]benzene-1,4-dicarbonitrile (CID 100975952) is 2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]benzene-1,4-dicarbonitrile?
The canonical SMILES for 2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]benzene-1,4-dicarbonitrile is N#Cc1ccc(C#N)c(CP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]benzene-1,4-dicarbonitrile?
The InChIKey is UEEZGELCTYFWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrN2P/c28-31(25-10-4-1-5-11-25,26-12-6-2-7-13-26,27-14-8-3-9-15-27)21-24-18-22(19-29)16-17-23(24)20-30/h1-18H,21H2.
What are the key properties of 2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]benzene-1,4-dicarbonitrile?
2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]benzene-1,4-dicarbonitrile has a molecular weight of 483.35 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]benzene-1,4-dicarbonitrile is sourced from PubChem (CID 100975952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).