4-[9-[2-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-5-(2,6-diphenyl-4-pyridinyl)-4-isocyanophenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile

C80H38N12 — CID 140846660

About 4-[9-[2-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-5-(2,6-diphenyl-4-pyridinyl)-4-isocyanophenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile

4-[9-[2-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-5-(2,6-diphenyl-4-pyridinyl)-4-isocyanophenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 140846660) has the molecular formula C80H38N12 and a molecular weight of 1167.27 g/mol. Its IUPAC name is 4-[9-[2-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-5-(2,6-diphenyl-4-pyridinyl)-4-isocyanophenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[9-[2-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-5-(2,6-diphenyl-4-pyridinyl)-4-isocyanophenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 140846660
• Molecular Formula: C80H38N12
• Molecular Weight: 1167.27 g/mol
• Exact Mass: 1166.33
• IUPAC Name: 4-[9-[2-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-5-(2,6-diphenyl-4-pyridinyl)-4-isocyanophenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4[N+]#[C-])ccc2n3-c2cc([N+]#[C-])c(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)cc2-n2c3ccc(-c4ccc(C#N)cc4C#N)cc3c3cc(-c4ccc(C#N)cc4C#N)ccc32)c(C#N)c1
• InChI: InChI=1S/C80H38N12/c1-87-61-21-25-64(60(33-61)47-86)55-19-28-77-69(36-55)70-37-56(65-24-16-50(44-83)32-73(65)88-2)20-29-78(70)92(77)80-41-74(89-3)66(57-38-71(51-10-6-4-7-11-51)90-72(39-57)52-12-8-5-9-13-52)40-79(80)91-75-26-17-53(62-22-14-48(42-81)30-58(62)45-84)34-67(75)68-35-54(18-27-76(68)91)63-23-15-49(43-82)31-59(63)46-85/h4-41H
• InChIKey: FZAQQOVERWXHMA-UHFFFAOYSA-N
• XLogP: 19.83
• TPSA: 178.57 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1167.27
LogP ≤ 5	19.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[9-[2-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-5-(2,6-diphenyl-4-pyridinyl)-4-isocyanophenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile (CID 140846660) is 4-[9-[2-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-5-(2,6-diphenyl-4-pyridinyl)-4-isocyanophenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 4-[9-[2-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-5-(2,6-diphenyl-4-pyridinyl)-4-isocyanophenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile is [C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4[N+]#[C-])ccc2n3-c2cc([N+]#[C-])c(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)cc2-n2c3ccc(-c4ccc(C#N)cc4C#N)cc3c3cc(-c4ccc(C#N)cc4C#N)ccc32)c(C#N)c1.

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

The InChIKey is FZAQQOVERWXHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H38N12/c1-87-61-21-25-64(60(33-61)47-86)55-19-28-77-69(36-55)70-37-56(65-24-16-50(44-83)32-73(65)88-2)20-29-78(70)92(77)80-41-74(89-3)66(57-38-71(51-10-6-4-7-11-51)90-72(39-57)52-12-8-5-9-13-52)40-79(80)91-75-26-17-53(62-22-14-48(42-81)30-58(62)45-84)34-67(75)68-35-54(18-27-76(68)91)63-23-15-49(43-82)31-59(63)46-85/h4-41H.

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

4-[9-[2-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-5-(2,6-diphenyl-4-pyridinyl)-4-isocyanophenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 1167.27 g/mol, XLogP of 19.83, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[2-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-5-(2,6-diphenyl-4-pyridinyl)-4-isocyanophenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 140846660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).