5-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile

C52H34N4 — CID 134598305

About 5-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile

5-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile (PubChem CID 134598305) has the molecular formula C52H34N4 and a molecular weight of 714.87 g/mol. Its IUPAC name is 5-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 134598305
• Molecular Formula: C52H34N4
• Molecular Weight: 714.87 g/mol
• Exact Mass: 714.28
• IUPAC Name: 5-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile
• SMILES: Cc1cccc(C)c1-n1c2ccccc2c2cc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)cc(-c3cc(C#N)cc(C#N)c3)c21
• InChI: InChI=1S/C52H34N4/c1-33-12-11-13-34(2)51(33)56-48-19-10-9-18-43(48)47-30-42(29-44(52(47)56)41-25-35(31-53)24-36(26-41)32-54)55-49-22-20-39(37-14-5-3-6-15-37)27-45(49)46-28-40(21-23-50(46)55)38-16-7-4-8-17-38/h3-30H,1-2H3
• InChIKey: KBZJZQBSFSMPDI-UHFFFAOYSA-N
• XLogP: 13.24
• TPSA: 57.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.87
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile (CID 134598305) is 5-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile is Cc1cccc(C)c1-n1c2ccccc2c2cc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)cc(-c3cc(C#N)cc(C#N)c3)c21.

What is the InChIKey of 5-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile?

The InChIKey is KBZJZQBSFSMPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4/c1-33-12-11-13-34(2)51(33)56-48-19-10-9-18-43(48)47-30-42(29-44(52(47)56)41-25-35(31-53)24-36(26-41)32-54)55-49-22-20-39(37-14-5-3-6-15-37)27-45(49)46-28-40(21-23-50(46)55)38-16-7-4-8-17-38/h3-30H,1-2H3.

What are the key properties of 5-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile?

5-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile has a molecular weight of 714.87 g/mol, XLogP of 13.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 134598305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).