1-(4-bromophenyl)-3-[2-(2,6-dichlorophenyl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile

C26H14BrCl2N3 — CID 3888663

IUPAC1-(4-bromophenyl)-3-[2-(2,6-dichlorophenyl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESN#Cc1c(C=Cc2c(Cl)cccc2Cl)cc(-c2ccc(Br)cc2)n2c1nc1ccccc12
InChIInChI=1S/C26H14BrCl2N3/c27-18-11-8-16(9-12-18)25-14-17(10-13-19-21(28)4-3-5-22(19)29)20(15-30)26-31-23-6-1-2-7-24(23)32(25)26/h1-14H
InChIKeyMXVIPRRNJQPOAU-UHFFFAOYSA-N
MW519.23 g/mol
LogP8.27
Rot. Bonds3

About 1-(4-bromophenyl)-3-[2-(2,6-dichlorophenyl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile

1-(4-bromophenyl)-3-[2-(2,6-dichlorophenyl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3888663) has the molecular formula C26H14BrCl2N3 and a molecular weight of 519.23 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[2-(2,6-dichlorophenyl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[2-(2,6-dichlorophenyl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3888663
Molecular FormulaC26H14BrCl2N3
Molecular Weight519.23 g/mol
Exact Mass516.97
IUPAC Name1-(4-bromophenyl)-3-[2-(2,6-dichlorophenyl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESN#Cc1c(C=Cc2c(Cl)cccc2Cl)cc(-c2ccc(Br)cc2)n2c1nc1ccccc12
InChIInChI=1S/C26H14BrCl2N3/c27-18-11-8-16(9-12-18)25-14-17(10-13-19-21(28)4-3-5-22(19)29)20(15-30)26-31-23-6-1-2-7-24(23)32(25)26/h1-14H
InChIKeyMXVIPRRNJQPOAU-UHFFFAOYSA-N
XLogP8.27
TPSA41.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.23
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[2-(2,6-dichlorophenyl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-(4-bromophenyl)-3-[2-(2,6-dichlorophenyl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3888663) is 1-(4-bromophenyl)-3-[2-(2,6-dichlorophenyl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(4-bromophenyl)-3-[2-(2,6-dichlorophenyl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(4-bromophenyl)-3-[2-(2,6-dichlorophenyl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile is N#Cc1c(C=Cc2c(Cl)cccc2Cl)cc(-c2ccc(Br)cc2)n2c1nc1ccccc12.
What is the InChIKey of 1-(4-bromophenyl)-3-[2-(2,6-dichlorophenyl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is MXVIPRRNJQPOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14BrCl2N3/c27-18-11-8-16(9-12-18)25-14-17(10-13-19-21(28)4-3-5-22(19)29)20(15-30)26-31-23-6-1-2-7-24(23)32(25)26/h1-14H.
What are the key properties of 1-(4-bromophenyl)-3-[2-(2,6-dichlorophenyl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
1-(4-bromophenyl)-3-[2-(2,6-dichlorophenyl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 519.23 g/mol, XLogP of 8.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[2-(2,6-dichlorophenyl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3888663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).