3-[2,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile

C53H33N5 — CID 170214848

IUPAC3-[2,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc5ccccc45)c3)cc2-c2cccc(-c3nc(-c4ccccc4)nc4ccccc34)c2)c1
InChIInChI=1S/C53H33N5/c54-34-35-14-11-20-40(30-35)44-29-28-39(38-19-12-22-42(31-38)50-45-24-7-9-26-48(45)55-52(57-50)36-15-3-1-4-16-36)33-47(44)41-21-13-23-43(32-41)51-46-25-8-10-27-49(46)56-53(58-51)37-17-5-2-6-18-37/h1-33H
InChIKeyPTSMUJIAMQWTOL-UHFFFAOYSA-N
MW739.88 g/mol
LogP13.11
Rot. Bonds7

About 3-[2,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile

3-[2,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile (PubChem CID 170214848) has the molecular formula C53H33N5 and a molecular weight of 739.88 g/mol. Its IUPAC name is 3-[2,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[2,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile
PubChem CID170214848
Molecular FormulaC53H33N5
Molecular Weight739.88 g/mol
Exact Mass739.27
IUPAC Name3-[2,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc5ccccc45)c3)cc2-c2cccc(-c3nc(-c4ccccc4)nc4ccccc34)c2)c1
InChIInChI=1S/C53H33N5/c54-34-35-14-11-20-40(30-35)44-29-28-39(38-19-12-22-42(31-38)50-45-24-7-9-26-48(45)55-52(57-50)36-15-3-1-4-16-36)33-47(44)41-21-13-23-43(32-41)51-46-25-8-10-27-49(46)56-53(58-51)37-17-5-2-6-18-37/h1-33H
InChIKeyPTSMUJIAMQWTOL-UHFFFAOYSA-N
XLogP13.11
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.88
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]benzonitrile
CID 169297045
3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzonitrile
CID 175620932
2-[3,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile
CID 170215168
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile
CID 176848103
3-[4-[4-phenyl-6-[2-[2-[2-(4-phenylquinazolin-2-yl)phenyl]phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174309042
3-[2,3-bis[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzonitrile
CID 170214886
3-[2,4-bis[3-[4-(3,4-dimethylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile
CID 170214845
3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile
CID 134317943
3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 134317879
3-[4-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]phenyl]benzonitrile;4-[4-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 165013050
4-[4-[4-[4-(2-phenylquinazolin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 155283530
3-[3,4-bis[3-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]phenyl]benzonitrile
CID 170214920

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile?
The IUPAC name of 3-[2,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile (CID 170214848) is 3-[2,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[2,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 3-[2,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc5ccccc45)c3)cc2-c2cccc(-c3nc(-c4ccccc4)nc4ccccc34)c2)c1.
What is the InChIKey of 3-[2,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile?
The InChIKey is PTSMUJIAMQWTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N5/c54-34-35-14-11-20-40(30-35)44-29-28-39(38-19-12-22-42(31-38)50-45-24-7-9-26-48(45)55-52(57-50)36-15-3-1-4-16-36)33-47(44)41-21-13-23-43(32-41)51-46-25-8-10-27-49(46)56-53(58-51)37-17-5-2-6-18-37/h1-33H.
What are the key properties of 3-[2,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile?
3-[2,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile has a molecular weight of 739.88 g/mol, XLogP of 13.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 170214848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).