4-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile

C30H29ClNP — CID 14995198

IUPAC4-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile
SMILESCC(C#N)CCc1cccc(CP(Cl)(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C30H29ClNP/c1-25(23-32)20-21-26-12-11-13-27(22-26)24-33(31,28-14-5-2-6-15-28,29-16-7-3-8-17-29)30-18-9-4-10-19-30/h2-19,22,25H,20-21,24H2,1H3
InChIKeyMCKVHFFEMGAPMT-UHFFFAOYSA-N
MW470.00 g/mol
LogP6.96
Rot. Bonds8

About 4-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile

4-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile (PubChem CID 14995198) has the molecular formula C30H29ClNP and a molecular weight of 470.00 g/mol. Its IUPAC name is 4-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile.

Molecular Properties

Compound Name4-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile
PubChem CID14995198
Molecular FormulaC30H29ClNP
Molecular Weight470.00 g/mol
Exact Mass469.17
IUPAC Name4-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile
SMILESCC(C#N)CCc1cccc(CP(Cl)(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C30H29ClNP/c1-25(23-32)20-21-26-12-11-13-27(22-26)24-33(31,28-14-5-2-6-15-28,29-16-7-3-8-17-29)30-18-9-4-10-19-30/h2-19,22,25H,20-21,24H2,1H3
InChIKeyMCKVHFFEMGAPMT-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'}

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Related Compounds

4-[4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile
CID 14995199
3-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]sulfanyl-2-methylpropanenitrile
CID 14995202
4-[3-(bromomethyl)phenyl]-2-methylbutanenitrile
CID 22615993
(3-but-3-enylphenyl)methyl-chloro-triphenyl-λ5-phosphane
CID 140777358
1-(3-methylbutyl)-3-(2-phenylethyl)benzene
CID 170689671
1,3-bis(3-methylbutyl)benzene;ethane
CID 159024866
chloro-triphenyl-(pyridin-4-ylmethyl)-λ5-phosphane
CID 12582536
1-(3-methylbutyl)-3-phenylbenzene
CID 21063782
2-amino-4-phenylbutanenitrile
CID 11159479
2-(2,6-dichlorophenyl)-4-phenylbutanenitrile
CID 82137101
1-chloro-3-(3-phenylbutyl)benzene
CID 173298175
3-(3-methylpentyl)benzonitrile
CID 57198276

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile?
The IUPAC name of 4-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile (CID 14995198) is 4-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile.
What is the SMILES notation for 4-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile?
The canonical SMILES for 4-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile is CC(C#N)CCc1cccc(CP(Cl)(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 4-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile?
The InChIKey is MCKVHFFEMGAPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClNP/c1-25(23-32)20-21-26-12-11-13-27(22-26)24-33(31,28-14-5-2-6-15-28,29-16-7-3-8-17-29)30-18-9-4-10-19-30/h2-19,22,25H,20-21,24H2,1H3.
What are the key properties of 4-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile?
4-[3-[[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-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile is sourced from PubChem (CID 14995198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).