10-(4-isoquinolin-1-ylphenyl)-10-oxophenoxaphosphinine-2,8-dicarbonitrile

C29H16N3O2P — CID 146632948

IUPAC10-(4-isoquinolin-1-ylphenyl)-10-oxophenoxaphosphinine-2,8-dicarbonitrile
SMILESN#Cc1ccc2c(c1)P(=O)(c1ccc(-c3nccc4ccccc34)cc1)c1cc(C#N)ccc1O2
InChIInChI=1S/C29H16N3O2P/c30-17-19-5-11-25-27(15-19)35(33,28-16-20(18-31)6-12-26(28)34-25)23-9-7-22(8-10-23)29-24-4-2-1-3-21(24)13-14-32-29/h1-16H
InChIKeyHOHYVWBPJNLLIM-UHFFFAOYSA-N
MW469.44 g/mol
LogP5.39
Rot. Bonds2

About 10-(4-isoquinolin-1-ylphenyl)-10-oxophenoxaphosphinine-2,8-dicarbonitrile

10-(4-isoquinolin-1-ylphenyl)-10-oxophenoxaphosphinine-2,8-dicarbonitrile (PubChem CID 146632948) has the molecular formula C29H16N3O2P and a molecular weight of 469.44 g/mol. Its IUPAC name is 10-(4-isoquinolin-1-ylphenyl)-10-oxophenoxaphosphinine-2,8-dicarbonitrile.

Molecular Properties

Compound Name10-(4-isoquinolin-1-ylphenyl)-10-oxophenoxaphosphinine-2,8-dicarbonitrile
PubChem CID146632948
Molecular FormulaC29H16N3O2P
Molecular Weight469.44 g/mol
Exact Mass469.10
IUPAC Name10-(4-isoquinolin-1-ylphenyl)-10-oxophenoxaphosphinine-2,8-dicarbonitrile
SMILESN#Cc1ccc2c(c1)P(=O)(c1ccc(-c3nccc4ccccc34)cc1)c1cc(C#N)ccc1O2
InChIInChI=1S/C29H16N3O2P/c30-17-19-5-11-25-27(15-19)35(33,28-16-20(18-31)6-12-26(28)34-25)23-9-7-22(8-10-23)29-24-4-2-1-3-21(24)13-14-32-29/h1-16H
InChIKeyHOHYVWBPJNLLIM-UHFFFAOYSA-N
XLogP5.39
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.44
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(4-isoquinolin-1-ylphenyl)-10-oxophenoxaphosphinine-2,8-dicarbonitrile?
The IUPAC name of 10-(4-isoquinolin-1-ylphenyl)-10-oxophenoxaphosphinine-2,8-dicarbonitrile (CID 146632948) is 10-(4-isoquinolin-1-ylphenyl)-10-oxophenoxaphosphinine-2,8-dicarbonitrile.
What is the SMILES notation for 10-(4-isoquinolin-1-ylphenyl)-10-oxophenoxaphosphinine-2,8-dicarbonitrile?
The canonical SMILES for 10-(4-isoquinolin-1-ylphenyl)-10-oxophenoxaphosphinine-2,8-dicarbonitrile is N#Cc1ccc2c(c1)P(=O)(c1ccc(-c3nccc4ccccc34)cc1)c1cc(C#N)ccc1O2.
What is the InChIKey of 10-(4-isoquinolin-1-ylphenyl)-10-oxophenoxaphosphinine-2,8-dicarbonitrile?
The InChIKey is HOHYVWBPJNLLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N3O2P/c30-17-19-5-11-25-27(15-19)35(33,28-16-20(18-31)6-12-26(28)34-25)23-9-7-22(8-10-23)29-24-4-2-1-3-21(24)13-14-32-29/h1-16H.
What are the key properties of 10-(4-isoquinolin-1-ylphenyl)-10-oxophenoxaphosphinine-2,8-dicarbonitrile?
10-(4-isoquinolin-1-ylphenyl)-10-oxophenoxaphosphinine-2,8-dicarbonitrile has a molecular weight of 469.44 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-isoquinolin-1-ylphenyl)-10-oxophenoxaphosphinine-2,8-dicarbonitrile is sourced from PubChem (CID 146632948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).