3-[2-[3-(benzimidazolo[1,2-a]quinolin-3-yl)phenyl]-6-phenylpyrimidin-4-yl]benzonitrile

C38H23N5 — CID 167030704

IUPAC3-[2-[3-(benzimidazolo[1,2-a]quinolin-3-yl)phenyl]-6-phenylpyrimidin-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(ccc6nc7ccccc7n65)c4)c3)n2)c1
InChIInChI=1S/C38H23N5/c39-24-25-8-6-12-29(20-25)34-23-33(26-9-2-1-3-10-26)41-38(42-34)31-13-7-11-27(22-31)28-16-18-35-30(21-28)17-19-37-40-32-14-4-5-15-36(32)43(35)37/h1-23H
InChIKeyPEFKXHKYWMVWFC-UHFFFAOYSA-N
MW549.64 g/mol
LogP8.97
Rot. Bonds4

About 3-[2-[3-(benzimidazolo[1,2-a]quinolin-3-yl)phenyl]-6-phenylpyrimidin-4-yl]benzonitrile

3-[2-[3-(benzimidazolo[1,2-a]quinolin-3-yl)phenyl]-6-phenylpyrimidin-4-yl]benzonitrile (PubChem CID 167030704) has the molecular formula C38H23N5 and a molecular weight of 549.64 g/mol. Its IUPAC name is 3-[2-[3-(benzimidazolo[1,2-a]quinolin-3-yl)phenyl]-6-phenylpyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[3-(benzimidazolo[1,2-a]quinolin-3-yl)phenyl]-6-phenylpyrimidin-4-yl]benzonitrile
PubChem CID167030704
Molecular FormulaC38H23N5
Molecular Weight549.64 g/mol
Exact Mass549.20
IUPAC Name3-[2-[3-(benzimidazolo[1,2-a]quinolin-3-yl)phenyl]-6-phenylpyrimidin-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(ccc6nc7ccccc7n65)c4)c3)n2)c1
InChIInChI=1S/C38H23N5/c39-24-25-8-6-12-29(20-25)34-23-33(26-9-2-1-3-10-26)41-38(42-34)31-13-7-11-27(22-31)28-16-18-35-30(21-28)17-19-37-40-32-14-4-5-15-36(32)43(35)37/h1-23H
InChIKeyPEFKXHKYWMVWFC-UHFFFAOYSA-N
XLogP8.97
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoxalin-2-yl]phenyl]benzonitrile
CID 146914119
3-(2,6-diphenylpyrimidin-4-yl)-6-phenylbenzimidazolo[1,2-a]quinoline
CID 164762547
4-[4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 154614201
6-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]indolo[1,2-a]quinoxaline
CID 145180354
3-[4,6-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]benzonitrile
CID 118259301
2-(6-phenylnaphthalen-2-yl)-4-[3-(6-phenylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)pyrimidine
CID 170219577
3-[4-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]phenyl]benzonitrile
CID 153354912
3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile
CID 155242485
3-[9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137420961
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 176848065
3-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile
CID 155446815
3-[3-(benzimidazolo[1,2-a]quinolin-6-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile;6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzimidazolo[1,2-a]quinoline;6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]benzimidazolo[1,2-a]quinoline;6-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]benzimidazolo[1,2-a]quinoline
CID 164978322

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(benzimidazolo[1,2-a]quinolin-3-yl)phenyl]-6-phenylpyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[2-[3-(benzimidazolo[1,2-a]quinolin-3-yl)phenyl]-6-phenylpyrimidin-4-yl]benzonitrile (CID 167030704) is 3-[2-[3-(benzimidazolo[1,2-a]quinolin-3-yl)phenyl]-6-phenylpyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-[3-(benzimidazolo[1,2-a]quinolin-3-yl)phenyl]-6-phenylpyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[2-[3-(benzimidazolo[1,2-a]quinolin-3-yl)phenyl]-6-phenylpyrimidin-4-yl]benzonitrile is N#Cc1cccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(ccc6nc7ccccc7n65)c4)c3)n2)c1.
What is the InChIKey of 3-[2-[3-(benzimidazolo[1,2-a]quinolin-3-yl)phenyl]-6-phenylpyrimidin-4-yl]benzonitrile?
The InChIKey is PEFKXHKYWMVWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N5/c39-24-25-8-6-12-29(20-25)34-23-33(26-9-2-1-3-10-26)41-38(42-34)31-13-7-11-27(22-31)28-16-18-35-30(21-28)17-19-37-40-32-14-4-5-15-36(32)43(35)37/h1-23H.
What are the key properties of 3-[2-[3-(benzimidazolo[1,2-a]quinolin-3-yl)phenyl]-6-phenylpyrimidin-4-yl]benzonitrile?
3-[2-[3-(benzimidazolo[1,2-a]quinolin-3-yl)phenyl]-6-phenylpyrimidin-4-yl]benzonitrile has a molecular weight of 549.64 g/mol, XLogP of 8.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(benzimidazolo[1,2-a]quinolin-3-yl)phenyl]-6-phenylpyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 167030704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).