1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile;3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile

C38H40N6O6P2 — CID 167617732

IUPAC1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile;3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile
SMILESCCOP(=O)(OCC)c1ccc(Cn2cnc3cc(C#N)ccc32)cc1.CCOP(=O)(OCC)c1ccc(Cn2cnc3ccc(C#N)cc32)cc1
InChIInChI=1S/2C19H20N3O3P/c1-3-24-26(23,25-4-2)17-8-5-15(6-9-17)13-22-14-21-18-11-16(12-20)7-10-19(18)22;1-3-24-26(23,25-4-2)17-8-5-15(6-9-17)13-22-14-21-18-10-7-16(12-20)11-19(18)22/h2*5-11,14H,3-4,13H2,1-2H3
InChIKeyLZKBHZBGOVGKBF-UHFFFAOYSA-N
MW738.72 g/mol
LogP7.70
Rot. Bonds14

About 1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile;3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile

1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile;3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile (PubChem CID 167617732) has the molecular formula C38H40N6O6P2 and a molecular weight of 738.72 g/mol. Its IUPAC name is 1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile;3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile;3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile
PubChem CID167617732
Molecular FormulaC38H40N6O6P2
Molecular Weight738.72 g/mol
Exact Mass738.25
IUPAC Name1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile;3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile
SMILESCCOP(=O)(OCC)c1ccc(Cn2cnc3cc(C#N)ccc32)cc1.CCOP(=O)(OCC)c1ccc(Cn2cnc3ccc(C#N)cc32)cc1
InChIInChI=1S/2C19H20N3O3P/c1-3-24-26(23,25-4-2)17-8-5-15(6-9-17)13-22-14-21-18-11-16(12-20)7-10-19(18)22;1-3-24-26(23,25-4-2)17-8-5-15(6-9-17)13-22-14-21-18-10-7-16(12-20)11-19(18)22/h2*5-11,14H,3-4,13H2,1-2H3
InChIKeyLZKBHZBGOVGKBF-UHFFFAOYSA-N
XLogP7.70
TPSA154.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.72
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile
CID 155195380
methyl 3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carboxylate
CID 155195344
1-[3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazol-5-yl]propan-1-one;1-[(4-diethoxyphosphorylphenyl)methyl]-N-methylbenzimidazole-5-carboxamide
CID 167583910
4-diethoxyphosphorylbenzonitrile
CID 3613497
methyl 2-(5-cyanobenzimidazol-1-yl)acetate
CID 10798711
[4-[(6-cyanobenzimidazol-1-yl)methyl]-2,3-diethylphenyl]phosphonic acid
CID 175215355
1-ethylbenzimidazole-5-carbonitrile;1-methylbenzimidazole-5-carbonitrile
CID 67607206
3-(3-chloropropyl)benzimidazole-5-carbonitrile
CID 118386855
1-prop-2-ynylbenzimidazole-5-carbonitrile
CID 134298627
1-(3-methylbutyl)benzimidazole-5-carbonitrile
CID 142258213
4-[(6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile
CID 118722441
3-(4-hydroxybutyl)benzimidazole-5-carbonitrile
CID 58655947

Frequently Asked Questions

What is the IUPAC name of 1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile;3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile?
The IUPAC name of 1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile;3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile (CID 167617732) is 1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile;3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile;3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile;3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile is CCOP(=O)(OCC)c1ccc(Cn2cnc3cc(C#N)ccc32)cc1.CCOP(=O)(OCC)c1ccc(Cn2cnc3ccc(C#N)cc32)cc1.
What is the InChIKey of 1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile;3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile?
The InChIKey is LZKBHZBGOVGKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H20N3O3P/c1-3-24-26(23,25-4-2)17-8-5-15(6-9-17)13-22-14-21-18-11-16(12-20)7-10-19(18)22;1-3-24-26(23,25-4-2)17-8-5-15(6-9-17)13-22-14-21-18-10-7-16(12-20)11-19(18)22/h2*5-11,14H,3-4,13H2,1-2H3.
What are the key properties of 1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile;3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile?
1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile;3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile has a molecular weight of 738.72 g/mol, XLogP of 7.70, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile;3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 167617732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).