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

C43H27N5 — CID 146914119

IUPAC3-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoxalin-2-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc(-c3nc4ccccc4nc3-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)c2)c1
InChIInChI=1S/C43H27N5/c44-28-29-11-9-16-34(25-29)35-17-10-18-36(26-35)42-41(45-37-19-7-8-20-38(37)46-42)32-21-23-33(24-22-32)43-47-39(30-12-3-1-4-13-30)27-40(48-43)31-14-5-2-6-15-31/h1-27H
InChIKeyABWOESJNYUYTAR-UHFFFAOYSA-N
MW613.72 g/mol
LogP10.29
Rot. Bonds6

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

3-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoxalin-2-yl]phenyl]benzonitrile (PubChem CID 146914119) has the molecular formula C43H27N5 and a molecular weight of 613.72 g/mol. Its IUPAC name is 3-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoxalin-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoxalin-2-yl]phenyl]benzonitrile
PubChem CID146914119
Molecular FormulaC43H27N5
Molecular Weight613.72 g/mol
Exact Mass613.23
IUPAC Name3-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoxalin-2-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc(-c3nc4ccccc4nc3-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)c2)c1
InChIInChI=1S/C43H27N5/c44-28-29-11-9-16-34(25-29)35-17-10-18-36(26-35)42-41(45-37-19-7-8-20-38(37)46-42)32-21-23-33(24-22-32)43-47-39(30-12-3-1-4-13-30)27-40(48-43)31-14-5-2-6-15-31/h1-27H
InChIKeyABWOESJNYUYTAR-UHFFFAOYSA-N
XLogP10.29
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoxalin-2-yl]phenyl]benzonitrile?
The IUPAC name of 3-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoxalin-2-yl]phenyl]benzonitrile (CID 146914119) is 3-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoxalin-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoxalin-2-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoxalin-2-yl]phenyl]benzonitrile is N#Cc1cccc(-c2cccc(-c3nc4ccccc4nc3-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)c2)c1.
What is the InChIKey of 3-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoxalin-2-yl]phenyl]benzonitrile?
The InChIKey is ABWOESJNYUYTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N5/c44-28-29-11-9-16-34(25-29)35-17-10-18-36(26-35)42-41(45-37-19-7-8-20-38(37)46-42)32-21-23-33(24-22-32)43-47-39(30-12-3-1-4-13-30)27-40(48-43)31-14-5-2-6-15-31/h1-27H.
What are the key properties of 3-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoxalin-2-yl]phenyl]benzonitrile?
3-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoxalin-2-yl]phenyl]benzonitrile has a molecular weight of 613.72 g/mol, XLogP of 10.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoxalin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 146914119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).