3-[4-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]phenyl]benzonitrile

C37H23N5 — CID 153354912

IUPAC3-[4-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(-c3nc4ccccc4nc3-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)c1
InChIInChI=1S/C37H23N5/c38-24-25-10-9-15-30(22-25)26-18-20-28(21-19-26)35-36(40-32-17-8-7-16-31(32)39-35)34-23-33(27-11-3-1-4-12-27)41-37(42-34)29-13-5-2-6-14-29/h1-23H
InChIKeyMOFRORBQDCFYJN-UHFFFAOYSA-N
MW537.63 g/mol
LogP8.63
Rot. Bonds5

About 3-[4-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]phenyl]benzonitrile

3-[4-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]phenyl]benzonitrile (PubChem CID 153354912) has the molecular formula C37H23N5 and a molecular weight of 537.63 g/mol. Its IUPAC name is 3-[4-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]phenyl]benzonitrile
PubChem CID153354912
Molecular FormulaC37H23N5
Molecular Weight537.63 g/mol
Exact Mass537.20
IUPAC Name3-[4-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(-c3nc4ccccc4nc3-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)c1
InChIInChI=1S/C37H23N5/c38-24-25-10-9-15-30(22-25)26-18-20-28(21-19-26)35-36(40-32-17-8-7-16-31(32)39-35)34-23-33(27-11-3-1-4-12-27)41-37(42-34)29-13-5-2-6-14-29/h1-23H
InChIKeyMOFRORBQDCFYJN-UHFFFAOYSA-N
XLogP8.63
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.63
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]quinoxalin-2-yl]benzonitrile
CID 152941236
4-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]phenyl]benzonitrile
CID 153355034
3-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 134317940
3-[3-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]quinoxalin-2-yl]benzonitrile
CID 147109877
3-[3-[4-[2,6-bis(4-pyridin-2-ylphenyl)-4-pyridinyl]phenyl]quinoxalin-2-yl]benzonitrile
CID 146986585
3-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5,6-bis(ethenyl)pyrazin-2-yl]phenyl]benzonitrile
CID 153354898
3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile
CID 155242485
4-[3-[2-(4-dibenzofuran-1-ylphenyl)-6-phenylpyrimidin-4-yl]quinoxalin-2-yl]benzonitrile
CID 152975014
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
3-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile
CID 153355055

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]phenyl]benzonitrile (CID 153354912) is 3-[4-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(-c3nc4ccccc4nc3-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)c1.
What is the InChIKey of 3-[4-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]phenyl]benzonitrile?
The InChIKey is MOFRORBQDCFYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N5/c38-24-25-10-9-15-30(22-25)26-18-20-28(21-19-26)35-36(40-32-17-8-7-16-31(32)39-35)34-23-33(27-11-3-1-4-12-27)41-37(42-34)29-13-5-2-6-14-29/h1-23H.
What are the key properties of 3-[4-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]phenyl]benzonitrile?
3-[4-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]phenyl]benzonitrile has a molecular weight of 537.63 g/mol, XLogP of 8.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 153354912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).