4-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]phenyl]benzonitrile

C49H31N5 — CID 153355034

IUPAC4-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3nc4ccccc4nc3-c3nc(-c4ccc(-c5ccccc5)cc4)cc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1
InChIInChI=1S/C49H31N5/c50-32-33-15-17-36(18-16-33)39-23-29-42(30-24-39)47-48(52-44-14-8-7-13-43(44)51-47)49-53-45(40-25-19-37(20-26-40)34-9-3-1-4-10-34)31-46(54-49)41-27-21-38(22-28-41)35-11-5-2-6-12-35/h1-31H
InChIKeySVXBNHLLPRTIPL-UHFFFAOYSA-N
MW689.82 g/mol
LogP11.96
Rot. Bonds7

About 4-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]phenyl]benzonitrile

4-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]phenyl]benzonitrile (PubChem CID 153355034) has the molecular formula C49H31N5 and a molecular weight of 689.82 g/mol. Its IUPAC name is 4-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]phenyl]benzonitrile
PubChem CID153355034
Molecular FormulaC49H31N5
Molecular Weight689.82 g/mol
Exact Mass689.26
IUPAC Name4-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3nc4ccccc4nc3-c3nc(-c4ccc(-c5ccccc5)cc4)cc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1
InChIInChI=1S/C49H31N5/c50-32-33-15-17-36(18-16-33)39-23-29-42(30-24-39)47-48(52-44-14-8-7-13-43(44)51-47)49-53-45(40-25-19-37(20-26-40)34-9-3-1-4-10-34)31-46(54-49)41-27-21-38(22-28-41)35-11-5-2-6-12-35/h1-31H
InChIKeySVXBNHLLPRTIPL-UHFFFAOYSA-N
XLogP11.96
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.82
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]quinoxalin-2-yl]benzonitrile
CID 152941236
4-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]benzonitrile
CID 153354917
3-[4-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]phenyl]benzonitrile
CID 153354912
3-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoxalin-2-yl]phenyl]benzonitrile
CID 146914119
3-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile
CID 153355113
3-[3-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]quinoxalin-2-yl]benzonitrile
CID 147109877
4-[3-[2-(4-dibenzofuran-1-ylphenyl)-6-phenylpyrimidin-4-yl]quinoxalin-2-yl]benzonitrile
CID 152975014
4-[5,6-bis(ethenyl)-3-[4-[4-phenyl-6-(4-phenylphenyl)-2-pyridinyl]phenyl]pyrazin-2-yl]benzonitrile
CID 153354944
4-(4-phenylquinolin-2-yl)benzonitrile;hydrochloride
CID 45354718
4-[6-(4-bromophenyl)-2-phenylpyrimidin-4-yl]benzonitrile
CID 44542251
4-[2-[5-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile
CID 122448003
4-[2-(4-cyanophenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
CID 170032601

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]phenyl]benzonitrile (CID 153355034) is 4-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3nc4ccccc4nc3-c3nc(-c4ccc(-c5ccccc5)cc4)cc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1.
What is the InChIKey of 4-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]phenyl]benzonitrile?
The InChIKey is SVXBNHLLPRTIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5/c50-32-33-15-17-36(18-16-33)39-23-29-42(30-24-39)47-48(52-44-14-8-7-13-43(44)51-47)49-53-45(40-25-19-37(20-26-40)34-9-3-1-4-10-34)31-46(54-49)41-27-21-38(22-28-41)35-11-5-2-6-12-35/h1-31H.
What are the key properties of 4-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]phenyl]benzonitrile?
4-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]phenyl]benzonitrile has a molecular weight of 689.82 g/mol, XLogP of 11.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 153355034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).