5-[9-[5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile

C33H20N6 — CID 155014756

IUPAC5-[9-[5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
SMILESCc1cc(C)nc(-c2ccc(C#N)cc2-n2c3ccccc3c3ccc(-c4cc(C#N)cc(C#N)c4)cc32)n1
InChIInChI=1S/C33H20N6/c1-20-11-21(2)38-33(37-20)29-9-7-22(17-34)15-31(29)39-30-6-4-3-5-27(30)28-10-8-25(16-32(28)39)26-13-23(18-35)12-24(14-26)19-36/h3-16H,1-2H3
InChIKeyIRZCPLXKHYSGNX-UHFFFAOYSA-N
MW500.57 g/mol
LogP7.14
Rot. Bonds3

About 5-[9-[5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile

5-[9-[5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 155014756) has the molecular formula C33H20N6 and a molecular weight of 500.57 g/mol. Its IUPAC name is 5-[9-[5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[9-[5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
PubChem CID155014756
Molecular FormulaC33H20N6
Molecular Weight500.57 g/mol
Exact Mass500.17
IUPAC Name5-[9-[5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
SMILESCc1cc(C)nc(-c2ccc(C#N)cc2-n2c3ccccc3c3ccc(-c4cc(C#N)cc(C#N)c4)cc32)n1
InChIInChI=1S/C33H20N6/c1-20-11-21(2)38-33(37-20)29-9-7-22(17-34)15-31(29)39-30-6-4-3-5-27(30)28-10-8-25(16-32(28)39)26-13-23(18-35)12-24(14-26)19-36/h3-16H,1-2H3
InChIKeyIRZCPLXKHYSGNX-UHFFFAOYSA-N
XLogP7.14
TPSA102.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
CID 155014684
5-[9-[4-[2,7-bis(3,5-dicyanophenyl)carbazol-9-yl]-2-cyano-5-(4,6-dimethylpyrimidin-2-yl)phenyl]-7-(3,5-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 155217506
3-[2-(3,5-dimethylphenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476151
3-[2-(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476168
4-[9-[5-cyano-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]-2-(4,6-dimethylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 149167739
3-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476167
5-[9-[4-cyano-2-[4-[5-cyano-2-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 138712671
4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylcarbazol-9-yl)benzonitrile
CID 134476139
3-[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
CID 134508047
5-[9-[4-(4-cyanophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 142577639
3-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 140871870
5-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 137414622

Frequently Asked Questions

What is the IUPAC name of 5-[9-[5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[9-[5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile (CID 155014756) is 5-[9-[5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[9-[5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[9-[5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile is Cc1cc(C)nc(-c2ccc(C#N)cc2-n2c3ccccc3c3ccc(-c4cc(C#N)cc(C#N)c4)cc32)n1.
What is the InChIKey of 5-[9-[5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?
The InChIKey is IRZCPLXKHYSGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N6/c1-20-11-21(2)38-33(37-20)29-9-7-22(17-34)15-31(29)39-30-6-4-3-5-27(30)28-10-8-25(16-32(28)39)26-13-23(18-35)12-24(14-26)19-36/h3-16H,1-2H3.
What are the key properties of 5-[9-[5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?
5-[9-[5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 500.57 g/mol, XLogP of 7.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-[5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 155014756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).