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

C79H37N13 — CID 146847580

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

5-[9-[3-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-cyano-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 146847580) has the molecular formula C79H37N13 and a molecular weight of 1168.26 g/mol. Its IUPAC name is 5-[9-[3-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-cyano-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[9-[3-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-cyano-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 146847580
• Molecular Formula: C79H37N13
• Molecular Weight: 1168.26 g/mol
• Exact Mass: 1167.33
• IUPAC Name: 5-[9-[3-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-cyano-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(C#N)cc(-c2ccc3c(c2)c2cc(-c4cc(C#N)cc(C#N)c4)ccc2n3-c2cc(C#N)cc(-n3c4ccc(-c5cc(C#N)cc(C#N)c5)cc4c4cc(-c5cc(C#N)cc(C#N)c5)ccc43)c2-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C79H37N13/c80-38-47-19-48(39-81)24-62(23-47)58-11-15-72-66(33-58)67-34-59(63-25-49(40-82)20-50(26-63)41-83)12-16-73(67)91(72)76-31-55(46-88)32-77(78(76)79-89-70(56-7-3-1-4-8-56)37-71(90-79)57-9-5-2-6-10-57)92-74-17-13-60(64-27-51(42-84)21-52(28-64)43-85)35-68(74)69-36-61(14-18-75(69)92)65-29-53(44-86)22-54(30-65)45-87/h1-37H
• InChIKey: SHRKECCSILIUGS-UHFFFAOYSA-N
• XLogP: 17.18
• TPSA: 249.75 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.26
LogP ≤ 5	17.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-[9-[3-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-cyano-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[9-[3-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-cyano-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile (CID 146847580) is 5-[9-[3-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-cyano-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[9-[3-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-cyano-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[9-[3-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-cyano-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2ccc3c(c2)c2cc(-c4cc(C#N)cc(C#N)c4)ccc2n3-c2cc(C#N)cc(-n3c4ccc(-c5cc(C#N)cc(C#N)c5)cc4c4cc(-c5cc(C#N)cc(C#N)c5)ccc43)c2-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1.

What is the InChIKey of 5-[9-[3-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-cyano-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile?

The InChIKey is SHRKECCSILIUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H37N13/c80-38-47-19-48(39-81)24-62(23-47)58-11-15-72-66(33-58)67-34-59(63-25-49(40-82)20-50(26-63)41-83)12-16-73(67)91(72)76-31-55(46-88)32-77(78(76)79-89-70(56-7-3-1-4-8-56)37-71(90-79)57-9-5-2-6-10-57)92-74-17-13-60(64-27-51(42-84)21-52(28-64)43-85)35-68(74)69-36-61(14-18-75(69)92)65-29-53(44-86)22-54(30-65)45-87/h1-37H.

What are the key properties of 5-[9-[3-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-cyano-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile?

5-[9-[3-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-cyano-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 1168.26 g/mol, XLogP of 17.18, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-[3-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-cyano-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 146847580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).