5-diphenylphosphorylhex-5-enenitrile

C18H18NOP — CID 23636326

IUPAC5-diphenylphosphorylhex-5-enenitrile
SMILESC=C(CCCC#N)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18NOP/c1-16(10-8-9-15-19)21(20,17-11-4-2-5-12-17)18-13-6-3-7-14-18/h2-7,11-14H,1,8-10H2
InChIKeyRSTZOLWNPZEUOM-UHFFFAOYSA-N
MW295.32 g/mol
LogP4.21
Rot. Bonds6

About 5-diphenylphosphorylhex-5-enenitrile

5-diphenylphosphorylhex-5-enenitrile (PubChem CID 23636326) has the molecular formula C18H18NOP and a molecular weight of 295.32 g/mol. Its IUPAC name is 5-diphenylphosphorylhex-5-enenitrile.

Molecular Properties

Compound Name5-diphenylphosphorylhex-5-enenitrile
PubChem CID23636326
Molecular FormulaC18H18NOP
Molecular Weight295.32 g/mol
Exact Mass295.11
IUPAC Name5-diphenylphosphorylhex-5-enenitrile
SMILESC=C(CCCC#N)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18NOP/c1-16(10-8-9-15-19)21(20,17-11-4-2-5-12-17)18-13-6-3-7-14-18/h2-7,11-14H,1,8-10H2
InChIKeyRSTZOLWNPZEUOM-UHFFFAOYSA-N
XLogP4.21
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-diphenylphosphorylhex-5-enenitrile?
The IUPAC name of 5-diphenylphosphorylhex-5-enenitrile (CID 23636326) is 5-diphenylphosphorylhex-5-enenitrile.
What is the SMILES notation for 5-diphenylphosphorylhex-5-enenitrile?
The canonical SMILES for 5-diphenylphosphorylhex-5-enenitrile is C=C(CCCC#N)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-diphenylphosphorylhex-5-enenitrile?
The InChIKey is RSTZOLWNPZEUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18NOP/c1-16(10-8-9-15-19)21(20,17-11-4-2-5-12-17)18-13-6-3-7-14-18/h2-7,11-14H,1,8-10H2.
What are the key properties of 5-diphenylphosphorylhex-5-enenitrile?
5-diphenylphosphorylhex-5-enenitrile has a molecular weight of 295.32 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diphenylphosphorylhex-5-enenitrile is sourced from PubChem (CID 23636326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).