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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Related Compounds

6-[6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)naphthalen-2-yl]naphthalene-2-carbonitrile
CID 154940508
6-(3-methylphenyl)benzimidazolo[2,1-a]isoquinoline
CID 138980951
3-cyclopropyl-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5056759
4-[4-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)naphthalen-1-yl]benzonitrile
CID 122504593
4-[4-[6-(benzimidazolo[1,2-c]quinazolin-6-yl)naphthalen-2-yl]phenyl]benzonitrile
CID 154940310
7-(9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaen-5-yl)phenanthrene-2-carbonitrile
CID 129128035
5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene-11-carbonitrile
CID 88553256
9-phenyl-6-[10-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)anthracen-9-yl]carbazole-3-carbonitrile
CID 122502970
11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile;11-oxo-17-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaene-15-carbonitrile;11-oxo-17-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaene-6,15-dicarbonitrile;toluene
CID 159720545
3-[(E)-2-(4-chlorophenyl)ethenyl]-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 6028558
ethyl 4-cyano-1-phenylpyrido[1,2-a]benzimidazole-3-carboxylate
CID 122225994
4-[10-[4-(11-isocyano-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)phenyl]anthracen-9-yl]benzonitrile
CID 58038280

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).