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

C31H19N5 — CID 153355113

IUPAC3-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc3ccccc3nc2-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C31H19N5/c32-20-21-10-9-15-24(18-21)29-30(34-26-17-8-7-16-25(26)33-29)28-19-27(22-11-3-1-4-12-22)35-31(36-28)23-13-5-2-6-14-23/h1-19H
InChIKeyVMTVGNNDXDNZNL-UHFFFAOYSA-N
MW461.53 g/mol
LogP6.96
Rot. Bonds4

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

3-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile (PubChem CID 153355113) has the molecular formula C31H19N5 and a molecular weight of 461.53 g/mol. Its IUPAC name is 3-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile
PubChem CID153355113
Molecular FormulaC31H19N5
Molecular Weight461.53 g/mol
Exact Mass461.16
IUPAC Name3-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc3ccccc3nc2-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C31H19N5/c32-20-21-10-9-15-24(18-21)29-30(34-26-17-8-7-16-25(26)33-29)28-19-27(22-11-3-1-4-12-22)35-31(36-28)23-13-5-2-6-14-23/h1-19H
InChIKeyVMTVGNNDXDNZNL-UHFFFAOYSA-N
XLogP6.96
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]quinoxalin-2-yl]benzonitrile
CID 152941236
3-[3-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]quinoxalin-2-yl]benzonitrile
CID 147109877
3-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile
CID 153355055
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
3-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]fluoranthen-3-yl]benzonitrile
CID 165376222
3-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 134317940
4-[3-[2-(4-dibenzofuran-1-ylphenyl)-6-phenylpyrimidin-4-yl]quinoxalin-2-yl]benzonitrile
CID 152975014
3-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5,6-bis(ethenyl)pyrazin-2-yl]phenyl]benzonitrile
CID 153354898
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 176848065

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile?
The IUPAC name of 3-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile (CID 153355113) is 3-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile.
What is the SMILES notation for 3-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile?
The canonical SMILES for 3-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile is N#Cc1cccc(-c2nc3ccccc3nc2-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 3-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile?
The InChIKey is VMTVGNNDXDNZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N5/c32-20-21-10-9-15-24(18-21)29-30(34-26-17-8-7-16-25(26)33-29)28-19-27(22-11-3-1-4-12-22)35-31(36-28)23-13-5-2-6-14-23/h1-19H.
What are the key properties of 3-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile?
3-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile has a molecular weight of 461.53 g/mol, XLogP of 6.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile is sourced from PubChem (CID 153355113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).