6-phenylbenzimidazolo[2,1-a]isoquinoline-3-carbonitrile

C22H13N3 — CID 71560265

IUPAC6-phenylbenzimidazolo[2,1-a]isoquinoline-3-carbonitrile
SMILESN#Cc1ccc2c(c1)cc(-c1ccccc1)n1c3ccccc3nc21
InChIInChI=1S/C22H13N3/c23-14-15-10-11-18-17(12-15)13-21(16-6-2-1-3-7-16)25-20-9-5-4-8-19(20)24-22(18)25/h1-13H
InChIKeyWQFUHTVMYTWVJM-UHFFFAOYSA-N
MW319.37 g/mol
LogP5.18
Rot. Bonds1

About 6-phenylbenzimidazolo[2,1-a]isoquinoline-3-carbonitrile

6-phenylbenzimidazolo[2,1-a]isoquinoline-3-carbonitrile (PubChem CID 71560265) has the molecular formula C22H13N3 and a molecular weight of 319.37 g/mol. Its IUPAC name is 6-phenylbenzimidazolo[2,1-a]isoquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-phenylbenzimidazolo[2,1-a]isoquinoline-3-carbonitrile
PubChem CID71560265
Molecular FormulaC22H13N3
Molecular Weight319.37 g/mol
Exact Mass319.11
IUPAC Name6-phenylbenzimidazolo[2,1-a]isoquinoline-3-carbonitrile
SMILESN#Cc1ccc2c(c1)cc(-c1ccccc1)n1c3ccccc3nc21
InChIInChI=1S/C22H13N3/c23-14-15-10-11-18-17(12-15)13-21(16-6-2-1-3-7-16)25-20-9-5-4-8-19(20)24-22(18)25/h1-13H
InChIKeyWQFUHTVMYTWVJM-UHFFFAOYSA-N
XLogP5.18
TPSA41.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.37
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-phenylbenzimidazolo[2,1-a]isoquinoline-3-carbonitrile?
The IUPAC name of 6-phenylbenzimidazolo[2,1-a]isoquinoline-3-carbonitrile (CID 71560265) is 6-phenylbenzimidazolo[2,1-a]isoquinoline-3-carbonitrile.
What is the SMILES notation for 6-phenylbenzimidazolo[2,1-a]isoquinoline-3-carbonitrile?
The canonical SMILES for 6-phenylbenzimidazolo[2,1-a]isoquinoline-3-carbonitrile is N#Cc1ccc2c(c1)cc(-c1ccccc1)n1c3ccccc3nc21.
What is the InChIKey of 6-phenylbenzimidazolo[2,1-a]isoquinoline-3-carbonitrile?
The InChIKey is WQFUHTVMYTWVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N3/c23-14-15-10-11-18-17(12-15)13-21(16-6-2-1-3-7-16)25-20-9-5-4-8-19(20)24-22(18)25/h1-13H.
What are the key properties of 6-phenylbenzimidazolo[2,1-a]isoquinoline-3-carbonitrile?
6-phenylbenzimidazolo[2,1-a]isoquinoline-3-carbonitrile has a molecular weight of 319.37 g/mol, XLogP of 5.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylbenzimidazolo[2,1-a]isoquinoline-3-carbonitrile is sourced from PubChem (CID 71560265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).