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

C53H29N9 — CID 149167739

About 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

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 (PubChem CID 149167739) has the molecular formula C53H29N9 and a molecular weight of 791.88 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 149167739
• Molecular Formula: C53H29N9
• Molecular Weight: 791.88 g/mol
• Exact Mass: 791.25
• IUPAC Name: 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
• SMILES: Cc1cc(C)nc(-c2c(-n3c4ccccc4c4ccc(-c5ccc(C#N)cc5C#N)cc43)cc(C#N)cc2-n2c3ccccc3c3ccc(-c4ccc(C#N)cc4C#N)cc32)n1
• InChI: InChI=1S/C53H29N9/c1-31-19-32(2)60-53(59-31)52-50(61-46-9-5-3-7-42(46)44-17-13-36(24-48(44)61)40-15-11-33(26-54)20-38(40)29-57)22-35(28-56)23-51(52)62-47-10-6-4-8-43(47)45-18-14-37(25-49(45)62)41-16-12-34(27-55)21-39(41)30-58/h3-25H,1-2H3
• InChIKey: WYLKRMOSQSOCOD-UHFFFAOYSA-N
• XLogP: 11.65
• TPSA: 154.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.88
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(C)nc(-c2c(-n3c4ccccc4c4ccc(-c5ccc(C#N)cc5C#N)cc43)cc(C#N)cc2-n2c3ccccc3c3ccc(-c4ccc(C#N)cc4C#N)cc32)n1.

What is the InChIKey of 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?

The InChIKey is WYLKRMOSQSOCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H29N9/c1-31-19-32(2)60-53(59-31)52-50(61-46-9-5-3-7-42(46)44-17-13-36(24-48(44)61)40-15-11-33(26-54)20-38(40)29-57)22-35(28-56)23-51(52)62-47-10-6-4-8-43(47)45-18-14-37(25-49(45)62)41-16-12-34(27-55)21-39(41)30-58/h3-25H,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 791.88 g/mol, XLogP of 11.65, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 149167739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).