4-diphenylphosphanylbutanenitrile

C16H16NP — CID 10400008

IUPAC4-diphenylphosphanylbutanenitrile
SMILESN#CCCCP(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H16NP/c17-13-7-8-14-18(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12H,7-8,14H2
InChIKeyYQVCLUHQNKTWHT-UHFFFAOYSA-N
MW253.29 g/mol
LogP3.42
Rot. Bonds5

About 4-diphenylphosphanylbutanenitrile

4-diphenylphosphanylbutanenitrile (PubChem CID 10400008) has the molecular formula C16H16NP and a molecular weight of 253.29 g/mol. Its IUPAC name is 4-diphenylphosphanylbutanenitrile.

Molecular Properties

Compound Name4-diphenylphosphanylbutanenitrile
PubChem CID10400008
Molecular FormulaC16H16NP
Molecular Weight253.29 g/mol
Exact Mass253.10
IUPAC Name4-diphenylphosphanylbutanenitrile
SMILESN#CCCCP(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H16NP/c17-13-7-8-14-18(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12H,7-8,14H2
InChIKeyYQVCLUHQNKTWHT-UHFFFAOYSA-N
XLogP3.42
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-diphenylphosphanylbutanenitrile?
The IUPAC name of 4-diphenylphosphanylbutanenitrile (CID 10400008) is 4-diphenylphosphanylbutanenitrile.
What is the SMILES notation for 4-diphenylphosphanylbutanenitrile?
The canonical SMILES for 4-diphenylphosphanylbutanenitrile is N#CCCCP(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-diphenylphosphanylbutanenitrile?
The InChIKey is YQVCLUHQNKTWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16NP/c17-13-7-8-14-18(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12H,7-8,14H2.
What are the key properties of 4-diphenylphosphanylbutanenitrile?
4-diphenylphosphanylbutanenitrile has a molecular weight of 253.29 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diphenylphosphanylbutanenitrile is sourced from PubChem (CID 10400008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).