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

C28H20BrN3O2 — CID 3939347

IUPAC3-[2-(4-bromophenyl)ethenyl]-1-(3,5-dimethoxyphenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCOc1cc(OC)cc(-c2cc(C=Cc3ccc(Br)cc3)c(C#N)c3nc4ccccc4n23)c1
InChIInChI=1S/C28H20BrN3O2/c1-33-22-13-20(14-23(16-22)34-2)27-15-19(10-7-18-8-11-21(29)12-9-18)24(17-30)28-31-25-5-3-4-6-26(25)32(27)28/h3-16H,1-2H3
InChIKeyMQSCPPHSDZMYKT-UHFFFAOYSA-N
MW510.39 g/mol
LogP6.98
Rot. Bonds5

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

3-[2-(4-bromophenyl)ethenyl]-1-(3,5-dimethoxyphenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3939347) has the molecular formula C28H20BrN3O2 and a molecular weight of 510.39 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)ethenyl]-1-(3,5-dimethoxyphenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)ethenyl]-1-(3,5-dimethoxyphenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3939347
Molecular FormulaC28H20BrN3O2
Molecular Weight510.39 g/mol
Exact Mass509.07
IUPAC Name3-[2-(4-bromophenyl)ethenyl]-1-(3,5-dimethoxyphenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCOc1cc(OC)cc(-c2cc(C=Cc3ccc(Br)cc3)c(C#N)c3nc4ccccc4n23)c1
InChIInChI=1S/C28H20BrN3O2/c1-33-22-13-20(14-23(16-22)34-2)27-15-19(10-7-18-8-11-21(29)12-9-18)24(17-30)28-31-25-5-3-4-6-26(25)32(27)28/h3-16H,1-2H3
InChIKeyMQSCPPHSDZMYKT-UHFFFAOYSA-N
XLogP6.98
TPSA59.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.39
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)ethenyl]-1-(3,5-dimethoxyphenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-[2-(4-bromophenyl)ethenyl]-1-(3,5-dimethoxyphenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3939347) is 3-[2-(4-bromophenyl)ethenyl]-1-(3,5-dimethoxyphenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-[2-(4-bromophenyl)ethenyl]-1-(3,5-dimethoxyphenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-[2-(4-bromophenyl)ethenyl]-1-(3,5-dimethoxyphenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile is COc1cc(OC)cc(-c2cc(C=Cc3ccc(Br)cc3)c(C#N)c3nc4ccccc4n23)c1.
What is the InChIKey of 3-[2-(4-bromophenyl)ethenyl]-1-(3,5-dimethoxyphenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is MQSCPPHSDZMYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BrN3O2/c1-33-22-13-20(14-23(16-22)34-2)27-15-19(10-7-18-8-11-21(29)12-9-18)24(17-30)28-31-25-5-3-4-6-26(25)32(27)28/h3-16H,1-2H3.
What are the key properties of 3-[2-(4-bromophenyl)ethenyl]-1-(3,5-dimethoxyphenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
3-[2-(4-bromophenyl)ethenyl]-1-(3,5-dimethoxyphenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 510.39 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)ethenyl]-1-(3,5-dimethoxyphenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3939347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).