4-[4-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)naphthalen-1-yl]benzonitrile

C33H20N4 — CID 122504593

IUPAC4-[4-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)naphthalen-1-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3cc(-c4ccccc4)n4c(n3)nc3ccccc34)c3ccccc23)cc1
InChIInChI=1S/C33H20N4/c34-21-22-14-16-23(17-15-22)25-18-19-28(27-11-5-4-10-26(25)27)30-20-32(24-8-2-1-3-9-24)37-31-13-7-6-12-29(31)35-33(37)36-30/h1-20H
InChIKeyXCHOSDBOBBAYTO-UHFFFAOYSA-N
MW472.55 g/mol
LogP7.91
Rot. Bonds3

About 4-[4-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)naphthalen-1-yl]benzonitrile

4-[4-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)naphthalen-1-yl]benzonitrile (PubChem CID 122504593) has the molecular formula C33H20N4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 4-[4-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)naphthalen-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)naphthalen-1-yl]benzonitrile
PubChem CID122504593
Molecular FormulaC33H20N4
Molecular Weight472.55 g/mol
Exact Mass472.17
IUPAC Name4-[4-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)naphthalen-1-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3cc(-c4ccccc4)n4c(n3)nc3ccccc34)c3ccccc23)cc1
InChIInChI=1S/C33H20N4/c34-21-22-14-16-23(17-15-22)25-18-19-28(27-11-5-4-10-26(25)27)30-20-32(24-8-2-1-3-9-24)37-31-13-7-6-12-29(31)35-33(37)36-30/h1-20H
InChIKeyXCHOSDBOBBAYTO-UHFFFAOYSA-N
XLogP7.91
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-naphthalen-1-ylphenyl)-4-phenylpyrimido[1,2-a]benzimidazole
CID 122502940
9-phenyl-6-[10-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)anthracen-9-yl]carbazole-3-carbonitrile
CID 122502970
4-(4-phenanthren-9-ylphenyl)-2-phenylpyrimido[1,2-a]benzimidazole
CID 122503004
2-[4-[3-(benzenesulfinyl)phenyl]naphthalen-1-yl]-4-phenylpyrimido[1,2-a]benzimidazole
CID 122503029
4-[4-[6-[4-(4-carbazol-9-ylphenyl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]naphthalen-1-yl]benzonitrile
CID 176632587
2-(3-naphthalen-1-ylphenyl)-4-phenylpyrimido[1,2-a]benzimidazole
CID 122502958
4-(4-fluorophenyl)-2-phenylpyrimido[1,2-a]benzimidazole
CID 132502018
6-phenylbenzimidazolo[2,1-a]isoquinoline-3-carbonitrile
CID 71560265
4-(4-phenylquinolin-2-yl)benzonitrile;hydrochloride
CID 45354718
4-[4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]benzonitrile
CID 146326937
4-[4-[5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile
CID 146653688
2-phenyl-4-(3,4,5-trimethoxyphenyl)pyrimido[1,2-a]benzimidazole
CID 132502019

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)naphthalen-1-yl]benzonitrile?
The IUPAC name of 4-[4-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)naphthalen-1-yl]benzonitrile (CID 122504593) is 4-[4-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)naphthalen-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)naphthalen-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)naphthalen-1-yl]benzonitrile is N#Cc1ccc(-c2ccc(-c3cc(-c4ccccc4)n4c(n3)nc3ccccc34)c3ccccc23)cc1.
What is the InChIKey of 4-[4-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)naphthalen-1-yl]benzonitrile?
The InChIKey is XCHOSDBOBBAYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N4/c34-21-22-14-16-23(17-15-22)25-18-19-28(27-11-5-4-10-26(25)27)30-20-32(24-8-2-1-3-9-24)37-31-13-7-6-12-29(31)35-33(37)36-30/h1-20H.
What are the key properties of 4-[4-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)naphthalen-1-yl]benzonitrile?
4-[4-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)naphthalen-1-yl]benzonitrile has a molecular weight of 472.55 g/mol, XLogP of 7.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)naphthalen-1-yl]benzonitrile is sourced from PubChem (CID 122504593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).