2-phenyl-1,3-bis[(triphenyl-lambda5-phosphanylidene)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile

C54H39N5P2 — CID 14221177

IUPAC2-phenyl-1,3-bis[(triphenyl-lambda5-phosphanylidene)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESN#Cc1c(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)c(-c2ccccc2)c(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)n2c1nc1ccccc12
InChIInChI=1S/C54H39N5P2/c55-40-48-52(57-60(42-26-10-2-11-27-42,43-28-12-3-13-29-43)44-30-14-4-15-31-44)51(41-24-8-1-9-25-41)54(59-50-39-23-22-38-49(50)56-53(48)59)58-61(45-32-16-5-17-33-45,46-34-18-6-19-35-46)47-36-20-7-21-37-47/h1-39H
InChIKeyILAFLXSKLFGBAJ-UHFFFAOYSA-N
MW819.89 g/mol
LogP11.64
Rot. Bonds9

About 2-phenyl-1,3-bis[(triphenyl-lambda5-phosphanylidene)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile

2-phenyl-1,3-bis[(triphenyl-lambda5-phosphanylidene)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 14221177) has the molecular formula C54H39N5P2 and a molecular weight of 819.89 g/mol. Its IUPAC name is 2-phenyl-1,3-bis[(triphenyl-lambda5-phosphanylidene)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-phenyl-1,3-bis[(triphenyl-lambda5-phosphanylidene)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID14221177
Molecular FormulaC54H39N5P2
Molecular Weight819.89 g/mol
Exact Mass819.27
IUPAC Name2-phenyl-1,3-bis[(triphenyl-lambda5-phosphanylidene)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESN#Cc1c(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)c(-c2ccccc2)c(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)n2c1nc1ccccc12
InChIInChI=1S/C54H39N5P2/c55-40-48-52(57-60(42-26-10-2-11-27-42,43-28-12-3-13-29-43)44-30-14-4-15-31-44)51(41-24-8-1-9-25-41)54(59-50-39-23-22-38-49(50)56-53(48)59)58-61(45-32-16-5-17-33-45,46-34-18-6-19-35-46)47-36-20-7-21-37-47/h1-39H
InChIKeyILAFLXSKLFGBAJ-UHFFFAOYSA-N
XLogP11.64
TPSA65.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.89
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-(hydroxymethylidene)-1-oxo-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 135496360
(2E)-1-oxo-3-phenyl-2-[[4-(trifluoromethyl)anilino]methylidene]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 110273484
3-cyclopropyl-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5056759
2,5-difluoro-4,6-bis[(triphenyl-lambda5-phosphanylidene)amino]benzene-1,3-dicarbonitrile
CID 15802022
(9R)-9-methyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
CID 99805305
(9S)-9-methyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
CID 99805306
1-amino-3-methylpyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
CID 15210133
2-bromo-1,3-dimethylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 1269849
2-benzyl-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 989046
1-(benzotriazol-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 19259127
1-iodo-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 88919839
(9S)-9-ethyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
CID 99805316

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1,3-bis[(triphenyl-lambda5-phosphanylidene)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-phenyl-1,3-bis[(triphenyl-lambda5-phosphanylidene)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 14221177) is 2-phenyl-1,3-bis[(triphenyl-lambda5-phosphanylidene)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-phenyl-1,3-bis[(triphenyl-lambda5-phosphanylidene)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-phenyl-1,3-bis[(triphenyl-lambda5-phosphanylidene)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile is N#Cc1c(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)c(-c2ccccc2)c(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)n2c1nc1ccccc12.
What is the InChIKey of 2-phenyl-1,3-bis[(triphenyl-lambda5-phosphanylidene)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is ILAFLXSKLFGBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39N5P2/c55-40-48-52(57-60(42-26-10-2-11-27-42,43-28-12-3-13-29-43)44-30-14-4-15-31-44)51(41-24-8-1-9-25-41)54(59-50-39-23-22-38-49(50)56-53(48)59)58-61(45-32-16-5-17-33-45,46-34-18-6-19-35-46)47-36-20-7-21-37-47/h1-39H.
What are the key properties of 2-phenyl-1,3-bis[(triphenyl-lambda5-phosphanylidene)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
2-phenyl-1,3-bis[(triphenyl-lambda5-phosphanylidene)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 819.89 g/mol, XLogP of 11.64, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1,3-bis[(triphenyl-lambda5-phosphanylidene)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 14221177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).