4-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]benzonitrile

C36H22N6 — CID 153354917

IUPAC4-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc3ccccc3nc2-c2nc(-c3ccccc3)cc(-c3ccc(-c4ccccn4)cc3)n2)cc1
InChIInChI=1S/C36H22N6/c37-23-24-13-15-28(16-14-24)34-35(40-31-12-5-4-11-30(31)39-34)36-41-32(25-8-2-1-3-9-25)22-33(42-36)27-19-17-26(18-20-27)29-10-6-7-21-38-29/h1-22H
InChIKeyRRCFKFBJKMVZBU-UHFFFAOYSA-N
MW538.61 g/mol
LogP8.02
Rot. Bonds5

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

4-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]benzonitrile (PubChem CID 153354917) has the molecular formula C36H22N6 and a molecular weight of 538.61 g/mol. Its IUPAC name is 4-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]benzonitrile
PubChem CID153354917
Molecular FormulaC36H22N6
Molecular Weight538.61 g/mol
Exact Mass538.19
IUPAC Name4-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc3ccccc3nc2-c2nc(-c3ccccc3)cc(-c3ccc(-c4ccccn4)cc3)n2)cc1
InChIInChI=1S/C36H22N6/c37-23-24-13-15-28(16-14-24)34-35(40-31-12-5-4-11-30(31)39-34)36-41-32(25-8-2-1-3-9-25)22-33(42-36)27-19-17-26(18-20-27)29-10-6-7-21-38-29/h1-22H
InChIKeyRRCFKFBJKMVZBU-UHFFFAOYSA-N
XLogP8.02
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]phenyl]benzonitrile
CID 153355034
3-[3-[4-[2,6-bis(4-pyridin-2-ylphenyl)-4-pyridinyl]phenyl]quinoxalin-2-yl]benzonitrile
CID 146986585
4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]quinoxalin-2-yl]benzonitrile
CID 152941236
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
2-phenyl-4,6-bis[3-phenyl-5-(4-pyridin-2-ylphenyl)phenyl]pyrimidine
CID 134166118
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-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]fluoranthen-3-yl]benzonitrile
CID 165376421
4,6-diphenyl-2-[3-(4-phenylphenyl)-5-(4-pyridin-2-ylphenyl)phenyl]pyrimidine
CID 122549117
7-[3-(2,6-diphenylpyrimidin-4-yl)-5-pyridin-2-ylphenyl]-9,9-diphenylfluorene-2-carbonitrile
CID 171422096

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]benzonitrile?
The IUPAC name of 4-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]benzonitrile (CID 153354917) is 4-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]benzonitrile.
What is the SMILES notation for 4-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]benzonitrile?
The canonical SMILES for 4-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]benzonitrile is N#Cc1ccc(-c2nc3ccccc3nc2-c2nc(-c3ccccc3)cc(-c3ccc(-c4ccccn4)cc3)n2)cc1.
What is the InChIKey of 4-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]benzonitrile?
The InChIKey is RRCFKFBJKMVZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N6/c37-23-24-13-15-28(16-14-24)34-35(40-31-12-5-4-11-30(31)39-34)36-41-32(25-8-2-1-3-9-25)22-33(42-36)27-19-17-26(18-20-27)29-10-6-7-21-38-29/h1-22H.
What are the key properties of 4-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]benzonitrile?
4-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]benzonitrile has a molecular weight of 538.61 g/mol, XLogP of 8.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]benzonitrile is sourced from PubChem (CID 153354917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).