4-[3-[2-phenyl-6-[2-[2-[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]phenyl]-1,2-dihydropyrimidin-4-yl]phenyl]benzonitrile

C55H37N5 — CID 174308692

IUPAC4-[3-[2-phenyl-6-[2-[2-[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]phenyl]-1,2-dihydropyrimidin-4-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(C3=NC(c4ccccc4)NC(c4ccccc4-c4ccccc4-c4cccc(-c5nc(-c6ccccc6)nc6ccccc56)c4)=C3)c2)cc1
InChIInChI=1S/C55H37N5/c56-36-37-29-31-38(32-30-37)41-19-13-21-43(33-41)51-35-52(59-54(58-51)39-15-3-1-4-16-39)48-26-10-9-25-47(48)46-24-8-7-23-45(46)42-20-14-22-44(34-42)53-49-27-11-12-28-50(49)57-55(60-53)40-17-5-2-6-18-40/h1-35,54,59H
InChIKeyPQFOGMJKZUQBMQ-UHFFFAOYSA-N
MW767.94 g/mol
LogP12.97
Rot. Bonds8

About 4-[3-[2-phenyl-6-[2-[2-[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]phenyl]-1,2-dihydropyrimidin-4-yl]phenyl]benzonitrile

4-[3-[2-phenyl-6-[2-[2-[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]phenyl]-1,2-dihydropyrimidin-4-yl]phenyl]benzonitrile (PubChem CID 174308692) has the molecular formula C55H37N5 and a molecular weight of 767.94 g/mol. Its IUPAC name is 4-[3-[2-phenyl-6-[2-[2-[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]phenyl]-1,2-dihydropyrimidin-4-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-phenyl-6-[2-[2-[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]phenyl]-1,2-dihydropyrimidin-4-yl]phenyl]benzonitrile
PubChem CID174308692
Molecular FormulaC55H37N5
Molecular Weight767.94 g/mol
Exact Mass767.30
IUPAC Name4-[3-[2-phenyl-6-[2-[2-[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]phenyl]-1,2-dihydropyrimidin-4-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(C3=NC(c4ccccc4)NC(c4ccccc4-c4ccccc4-c4cccc(-c5nc(-c6ccccc6)nc6ccccc56)c4)=C3)c2)cc1
InChIInChI=1S/C55H37N5/c56-36-37-29-31-38(32-30-37)41-19-13-21-43(33-41)51-35-52(59-54(58-51)39-15-3-1-4-16-39)48-26-10-9-25-47(48)46-24-8-7-23-45(46)42-20-14-22-44(34-42)53-49-27-11-12-28-50(49)57-55(60-53)40-17-5-2-6-18-40/h1-35,54,59H
InChIKeyPQFOGMJKZUQBMQ-UHFFFAOYSA-N
XLogP12.97
TPSA73.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.94
LogP ≤ 512.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]benzonitrile
CID 169297045
3-[2,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile
CID 170214848
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-(2-phenylquinazolin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 155283530
3-[7-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]naphthalen-1-yl]naphthalene-1-carbonitrile
CID 142487970
2-[3,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile
CID 170215168
4-[4-[4-[4-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 162490340
2-[4-(4-phenylphenyl)phenyl]-4-[3-[3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]phenyl]phenyl]quinazoline
CID 146825143
4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-2-phenylquinazoline
CID 126579137
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile
CID 176848103
4-phenyl-2-[3-[2-[2-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]phenyl]phenyl]quinazoline
CID 167202663
4-[3-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile
CID 165376050

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-phenyl-6-[2-[2-[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]phenyl]-1,2-dihydropyrimidin-4-yl]phenyl]benzonitrile?
The IUPAC name of 4-[3-[2-phenyl-6-[2-[2-[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]phenyl]-1,2-dihydropyrimidin-4-yl]phenyl]benzonitrile (CID 174308692) is 4-[3-[2-phenyl-6-[2-[2-[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]phenyl]-1,2-dihydropyrimidin-4-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[3-[2-phenyl-6-[2-[2-[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]phenyl]-1,2-dihydropyrimidin-4-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[3-[2-phenyl-6-[2-[2-[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]phenyl]-1,2-dihydropyrimidin-4-yl]phenyl]benzonitrile is N#Cc1ccc(-c2cccc(C3=NC(c4ccccc4)NC(c4ccccc4-c4ccccc4-c4cccc(-c5nc(-c6ccccc6)nc6ccccc56)c4)=C3)c2)cc1.
What is the InChIKey of 4-[3-[2-phenyl-6-[2-[2-[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]phenyl]-1,2-dihydropyrimidin-4-yl]phenyl]benzonitrile?
The InChIKey is PQFOGMJKZUQBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N5/c56-36-37-29-31-38(32-30-37)41-19-13-21-43(33-41)51-35-52(59-54(58-51)39-15-3-1-4-16-39)48-26-10-9-25-47(48)46-24-8-7-23-45(46)42-20-14-22-44(34-42)53-49-27-11-12-28-50(49)57-55(60-53)40-17-5-2-6-18-40/h1-35,54,59H.
What are the key properties of 4-[3-[2-phenyl-6-[2-[2-[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]phenyl]-1,2-dihydropyrimidin-4-yl]phenyl]benzonitrile?
4-[3-[2-phenyl-6-[2-[2-[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]phenyl]-1,2-dihydropyrimidin-4-yl]phenyl]benzonitrile has a molecular weight of 767.94 g/mol, XLogP of 12.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-phenyl-6-[2-[2-[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]phenyl]-1,2-dihydropyrimidin-4-yl]phenyl]benzonitrile is sourced from PubChem (CID 174308692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).