4-[4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile

C30H29ClNP — CID 14995199

IUPAC4-[4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile
SMILESCC(C#N)CCc1ccc(CP(Cl)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H29ClNP/c1-25(23-32)17-18-26-19-21-27(22-20-26)24-33(31,28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-16,19-22,25H,17-18,24H2,1H3
InChIKeyCJTVGCKNEUIRLN-UHFFFAOYSA-N
MW470.00 g/mol
LogP6.96
Rot. Bonds8

About 4-[4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile

4-[4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile (PubChem CID 14995199) has the molecular formula C30H29ClNP and a molecular weight of 470.00 g/mol. Its IUPAC name is 4-[4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile.

Molecular Properties

Compound Name4-[4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile
PubChem CID14995199
Molecular FormulaC30H29ClNP
Molecular Weight470.00 g/mol
Exact Mass469.17
IUPAC Name4-[4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile
SMILESCC(C#N)CCc1ccc(CP(Cl)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H29ClNP/c1-25(23-32)17-18-26-19-21-27(22-20-26)24-33(31,28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-16,19-22,25H,17-18,24H2,1H3
InChIKeyCJTVGCKNEUIRLN-UHFFFAOYSA-N
XLogP6.96
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.00
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile 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

4-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile
CID 14995198
4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]benzonitrile
CID 13447714
3-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]sulfanyl-2-methylpropanenitrile
CID 14995202
chloro-triphenyl-(pyridin-4-ylmethyl)-λ5-phosphane
CID 12582536
4-[3-(bromomethyl)phenyl]-2-methylbutanenitrile
CID 22615993
chloro-[(6-methoxynaphthalen-2-yl)methyl]-triphenyl-λ5-phosphane
CID 139877593
2-amino-4-phenylbutanenitrile
CID 11159479
2-(3-hydroxybutan-2-yloxy)-4-phenylbutanenitrile
CID 103376363
3-[4-(chloromethyl)phenyl]-2-methylpropanenitrile;triphenylphosphane
CID 88504510
2-(methoxymethyl)-4-phenylbutanenitrile
CID 134862726
2-(methylaminomethyl)-4-phenylbutanenitrile
CID 129015746
(3S)-3-chloro-5-phenylpentanenitrile
CID 122393568

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile?
The IUPAC name of 4-[4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile (CID 14995199) is 4-[4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile.
What is the SMILES notation for 4-[4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile?
The canonical SMILES for 4-[4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile is CC(C#N)CCc1ccc(CP(Cl)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile?
The InChIKey is CJTVGCKNEUIRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClNP/c1-25(23-32)17-18-26-19-21-27(22-20-26)24-33(31,28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-16,19-22,25H,17-18,24H2,1H3.
What are the key properties of 4-[4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile?
4-[4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile has a molecular weight of 470.00 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile is sourced from PubChem (CID 14995199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).