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

C47H29N5 — CID 169297045

IUPAC3,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc4ccccc34)c2)c(-c2cccc(-c3nc(-c4ccccc4)nc4ccccc34)c2)c1
InChIInChI=1S/C47H29N5/c48-30-31-25-26-38(34-17-11-19-36(28-34)44-39-21-7-9-23-42(39)49-46(51-44)32-13-3-1-4-14-32)41(27-31)35-18-12-20-37(29-35)45-40-22-8-10-24-43(40)50-47(52-45)33-15-5-2-6-16-33/h1-29H
InChIKeyGONVEMVDSDLHGC-UHFFFAOYSA-N
MW663.78 g/mol
LogP11.45
Rot. Bonds6

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

3,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]benzonitrile (PubChem CID 169297045) has the molecular formula C47H29N5 and a molecular weight of 663.78 g/mol. Its IUPAC name is 3,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]benzonitrile
PubChem CID169297045
Molecular FormulaC47H29N5
Molecular Weight663.78 g/mol
Exact Mass663.24
IUPAC Name3,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc4ccccc34)c2)c(-c2cccc(-c3nc(-c4ccccc4)nc4ccccc34)c2)c1
InChIInChI=1S/C47H29N5/c48-30-31-25-26-38(34-17-11-19-36(28-34)44-39-21-7-9-23-42(39)49-46(51-44)32-13-3-1-4-14-32)41(27-31)35-18-12-20-37(29-35)45-40-22-8-10-24-43(40)50-47(52-45)33-15-5-2-6-16-33/h1-29H
InChIKeyGONVEMVDSDLHGC-UHFFFAOYSA-N
XLogP11.45
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 511.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile
CID 170214848
2-[3,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile
CID 170215168
4-[4-[4-[4-(2-phenylquinazolin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 155283530
3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzonitrile
CID 175620932
3-[2,3-bis[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzonitrile
CID 170214886
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
4-[4-[4-[4-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 162490340
4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-2-phenylquinazoline
CID 126579137
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[3-(6-phenylpyridazin-3-yl)phenyl]benzonitrile
CID 169296992
9,9-dimethyl-7-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(4-phenylquinazolin-2-yl)phenyl]fluorene-2-carbonitrile
CID 171421810
4-phenyl-2-[3-[2-[2-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]phenyl]phenyl]quinazoline
CID 167202663

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]benzonitrile?
The IUPAC name of 3,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]benzonitrile (CID 169297045) is 3,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]benzonitrile.
What is the SMILES notation for 3,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]benzonitrile?
The canonical SMILES for 3,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]benzonitrile is N#Cc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc4ccccc34)c2)c(-c2cccc(-c3nc(-c4ccccc4)nc4ccccc34)c2)c1.
What is the InChIKey of 3,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]benzonitrile?
The InChIKey is GONVEMVDSDLHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5/c48-30-31-25-26-38(34-17-11-19-36(28-34)44-39-21-7-9-23-42(39)49-46(51-44)32-13-3-1-4-14-32)41(27-31)35-18-12-20-37(29-35)45-40-22-8-10-24-43(40)50-47(52-45)33-15-5-2-6-16-33/h1-29H.
What are the key properties of 3,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]benzonitrile?
3,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]benzonitrile has a molecular weight of 663.78 g/mol, XLogP of 11.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]benzonitrile is sourced from PubChem (CID 169297045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).