1-(3,5-dimethoxyphenyl)-3-(2-naphthalen-1-ylethenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile

C32H23N3O2 — CID 4222998

IUPAC1-(3,5-dimethoxyphenyl)-3-(2-naphthalen-1-ylethenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCOc1cc(OC)cc(-c2cc(C=Cc3cccc4ccccc34)c(C#N)c3nc4ccccc4n23)c1
InChIInChI=1S/C32H23N3O2/c1-36-25-16-24(17-26(19-25)37-2)31-18-23(15-14-22-10-7-9-21-8-3-4-11-27(21)22)28(20-33)32-34-29-12-5-6-13-30(29)35(31)32/h3-19H,1-2H3
InChIKeyMXNUWRDFRWQILN-UHFFFAOYSA-N
MW481.56 g/mol
LogP7.37
Rot. Bonds5

About 1-(3,5-dimethoxyphenyl)-3-(2-naphthalen-1-ylethenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile

1-(3,5-dimethoxyphenyl)-3-(2-naphthalen-1-ylethenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 4222998) has the molecular formula C32H23N3O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-(2-naphthalen-1-ylethenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-(2-naphthalen-1-ylethenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID4222998
Molecular FormulaC32H23N3O2
Molecular Weight481.56 g/mol
Exact Mass481.18
IUPAC Name1-(3,5-dimethoxyphenyl)-3-(2-naphthalen-1-ylethenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCOc1cc(OC)cc(-c2cc(C=Cc3cccc4ccccc34)c(C#N)c3nc4ccccc4n23)c1
InChIInChI=1S/C32H23N3O2/c1-36-25-16-24(17-26(19-25)37-2)31-18-23(15-14-22-10-7-9-21-8-3-4-11-27(21)22)28(20-33)32-34-29-12-5-6-13-30(29)35(31)32/h3-19H,1-2H3
InChIKeyMXNUWRDFRWQILN-UHFFFAOYSA-N
XLogP7.37
TPSA59.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(2-naphthalen-1-ylethenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(2-naphthalen-1-ylethenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 4222998) is 1-(3,5-dimethoxyphenyl)-3-(2-naphthalen-1-ylethenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-(2-naphthalen-1-ylethenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-(2-naphthalen-1-ylethenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile is COc1cc(OC)cc(-c2cc(C=Cc3cccc4ccccc34)c(C#N)c3nc4ccccc4n23)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-(2-naphthalen-1-ylethenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is MXNUWRDFRWQILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N3O2/c1-36-25-16-24(17-26(19-25)37-2)31-18-23(15-14-22-10-7-9-21-8-3-4-11-27(21)22)28(20-33)32-34-29-12-5-6-13-30(29)35(31)32/h3-19H,1-2H3.
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-(2-naphthalen-1-ylethenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
1-(3,5-dimethoxyphenyl)-3-(2-naphthalen-1-ylethenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 481.56 g/mol, XLogP of 7.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-(2-naphthalen-1-ylethenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 4222998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).