3-[3-[4-[2,6-bis(4-pyridin-2-ylphenyl)-4-pyridinyl]phenyl]quinoxalin-2-yl]benzonitrile

C48H30N6 — CID 146986585

IUPAC3-[3-[4-[2,6-bis(4-pyridin-2-ylphenyl)-4-pyridinyl]phenyl]quinoxalin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc3ccccc3nc2-c2ccc(-c3cc(-c4ccc(-c5ccccn5)cc4)nc(-c4ccc(-c5ccccn5)cc4)c3)cc2)c1
InChIInChI=1S/C48H30N6/c49-31-32-8-7-9-39(28-32)48-47(53-43-12-1-2-13-44(43)54-48)38-24-14-33(15-25-38)40-29-45(36-20-16-34(17-21-36)41-10-3-5-26-50-41)52-46(30-40)37-22-18-35(19-23-37)42-11-4-6-27-51-42/h1-30H
InChIKeyAPJHZUUYICMSGI-UHFFFAOYSA-N
MW690.81 g/mol
LogP11.36
Rot. Bonds7

About 3-[3-[4-[2,6-bis(4-pyridin-2-ylphenyl)-4-pyridinyl]phenyl]quinoxalin-2-yl]benzonitrile

3-[3-[4-[2,6-bis(4-pyridin-2-ylphenyl)-4-pyridinyl]phenyl]quinoxalin-2-yl]benzonitrile (PubChem CID 146986585) has the molecular formula C48H30N6 and a molecular weight of 690.81 g/mol. Its IUPAC name is 3-[3-[4-[2,6-bis(4-pyridin-2-ylphenyl)-4-pyridinyl]phenyl]quinoxalin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-[4-[2,6-bis(4-pyridin-2-ylphenyl)-4-pyridinyl]phenyl]quinoxalin-2-yl]benzonitrile
PubChem CID146986585
Molecular FormulaC48H30N6
Molecular Weight690.81 g/mol
Exact Mass690.25
IUPAC Name3-[3-[4-[2,6-bis(4-pyridin-2-ylphenyl)-4-pyridinyl]phenyl]quinoxalin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc3ccccc3nc2-c2ccc(-c3cc(-c4ccc(-c5ccccn5)cc4)nc(-c4ccc(-c5ccccn5)cc4)c3)cc2)c1
InChIInChI=1S/C48H30N6/c49-31-32-8-7-9-39(28-32)48-47(53-43-12-1-2-13-44(43)54-48)38-24-14-33(15-25-38)40-29-45(36-20-16-34(17-21-36)41-10-3-5-26-50-41)52-46(30-40)37-22-18-35(19-23-37)42-11-4-6-27-51-42/h1-30H
InChIKeyAPJHZUUYICMSGI-UHFFFAOYSA-N
XLogP11.36
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.81
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]benzonitrile
CID 153354917
3-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoxalin-2-yl]phenyl]benzonitrile
CID 146914119
3-[4-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]phenyl]benzonitrile
CID 153354912
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-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]phenyl]benzonitrile
CID 153355034
4-(3,5-dipyridin-2-ylphenyl)-2,6-bis(4-pyridin-2-ylphenyl)pyridine
CID 118582537
3-phenyl-5-(3-pyridin-2-ylphenyl)benzonitrile
CID 90393137
4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]quinoxalin-2-yl]benzonitrile
CID 152941236
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)phenyl]-3-phenylquinoxaline
CID 153458494
2-phenyl-4,6-bis[3-phenyl-5-(4-pyridin-2-ylphenyl)phenyl]pyrimidine
CID 134166118
2,6-diphenyl-4-[3-(3-pyridin-2-ylphenyl)phenyl]pyridine
CID 140587116

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2,6-bis(4-pyridin-2-ylphenyl)-4-pyridinyl]phenyl]quinoxalin-2-yl]benzonitrile?
The IUPAC name of 3-[3-[4-[2,6-bis(4-pyridin-2-ylphenyl)-4-pyridinyl]phenyl]quinoxalin-2-yl]benzonitrile (CID 146986585) is 3-[3-[4-[2,6-bis(4-pyridin-2-ylphenyl)-4-pyridinyl]phenyl]quinoxalin-2-yl]benzonitrile.
What is the SMILES notation for 3-[3-[4-[2,6-bis(4-pyridin-2-ylphenyl)-4-pyridinyl]phenyl]quinoxalin-2-yl]benzonitrile?
The canonical SMILES for 3-[3-[4-[2,6-bis(4-pyridin-2-ylphenyl)-4-pyridinyl]phenyl]quinoxalin-2-yl]benzonitrile is N#Cc1cccc(-c2nc3ccccc3nc2-c2ccc(-c3cc(-c4ccc(-c5ccccn5)cc4)nc(-c4ccc(-c5ccccn5)cc4)c3)cc2)c1.
What is the InChIKey of 3-[3-[4-[2,6-bis(4-pyridin-2-ylphenyl)-4-pyridinyl]phenyl]quinoxalin-2-yl]benzonitrile?
The InChIKey is APJHZUUYICMSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N6/c49-31-32-8-7-9-39(28-32)48-47(53-43-12-1-2-13-44(43)54-48)38-24-14-33(15-25-38)40-29-45(36-20-16-34(17-21-36)41-10-3-5-26-50-41)52-46(30-40)37-22-18-35(19-23-37)42-11-4-6-27-51-42/h1-30H.
What are the key properties of 3-[3-[4-[2,6-bis(4-pyridin-2-ylphenyl)-4-pyridinyl]phenyl]quinoxalin-2-yl]benzonitrile?
3-[3-[4-[2,6-bis(4-pyridin-2-ylphenyl)-4-pyridinyl]phenyl]quinoxalin-2-yl]benzonitrile has a molecular weight of 690.81 g/mol, XLogP of 11.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[2,6-bis(4-pyridin-2-ylphenyl)-4-pyridinyl]phenyl]quinoxalin-2-yl]benzonitrile is sourced from PubChem (CID 146986585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).