4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(4-cyano-2-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-6-isocyanophenyl]-3-(2,4-dimethylphenyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile

C77H39N11 — CID 159537688

About 4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(4-cyano-2-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-6-isocyanophenyl]-3-(2,4-dimethylphenyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile

4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(4-cyano-2-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-6-isocyanophenyl]-3-(2,4-dimethylphenyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile (PubChem CID 159537688) has the molecular formula C77H39N11 and a molecular weight of 1118.24 g/mol. Its IUPAC name is 4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(4-cyano-2-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-6-isocyanophenyl]-3-(2,4-dimethylphenyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(4-cyano-2-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-6-isocyanophenyl]-3-(2,4-dimethylphenyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile
• PubChem CID: 159537688
• Molecular Formula: C77H39N11
• Molecular Weight: 1118.24 g/mol
• Exact Mass: 1117.34
• IUPAC Name: 4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(4-cyano-2-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-6-isocyanophenyl]-3-(2,4-dimethylphenyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4[N+]#[C-])ccc2n3-c2cccc(-c3ccc(C)cc3C)c2-c2c([N+]#[C-])cccc2-n2c3ccc(-c4ccc(C#N)cc4[N+]#[C-])cc3c3cc(-c4ccc([N+]#[C-])cc4[N+]#[C-])ccc32)c(C#N)c1
• InChI: InChI=1S/C77H39N11/c1-45-15-24-56(46(2)33-45)61-11-9-13-74(87-70-29-18-49(57-27-22-54(81-3)36-53(57)44-80)37-62(70)63-38-50(19-30-71(63)87)58-25-16-47(42-78)34-67(58)84-6)76(61)77-66(83-5)12-10-14-75(77)88-72-31-20-51(59-26-17-48(43-79)35-68(59)85-7)39-64(72)65-40-52(21-32-73(65)88)60-28-23-55(82-4)41-69(60)86-8/h9-41H,1-2H3
• InChIKey: XNBQRBXRSFRVDE-UHFFFAOYSA-N
• XLogP: 21.42
• TPSA: 107.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1118.24
LogP ≤ 5	21.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(4-cyano-2-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-6-isocyanophenyl]-3-(2,4-dimethylphenyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile?

The IUPAC name of 4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(4-cyano-2-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-6-isocyanophenyl]-3-(2,4-dimethylphenyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile (CID 159537688) is 4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(4-cyano-2-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-6-isocyanophenyl]-3-(2,4-dimethylphenyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile.

What is the SMILES notation for 4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(4-cyano-2-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-6-isocyanophenyl]-3-(2,4-dimethylphenyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile?

The canonical SMILES for 4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(4-cyano-2-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-6-isocyanophenyl]-3-(2,4-dimethylphenyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile is [C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4[N+]#[C-])ccc2n3-c2cccc(-c3ccc(C)cc3C)c2-c2c([N+]#[C-])cccc2-n2c3ccc(-c4ccc(C#N)cc4[N+]#[C-])cc3c3cc(-c4ccc([N+]#[C-])cc4[N+]#[C-])ccc32)c(C#N)c1.

What is the InChIKey of 4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(4-cyano-2-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-6-isocyanophenyl]-3-(2,4-dimethylphenyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile?

The InChIKey is XNBQRBXRSFRVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H39N11/c1-45-15-24-56(46(2)33-45)61-11-9-13-74(87-70-29-18-49(57-27-22-54(81-3)36-53(57)44-80)37-62(70)63-38-50(19-30-71(63)87)58-25-16-47(42-78)34-67(58)84-6)76(61)77-66(83-5)12-10-14-75(77)88-72-31-20-51(59-26-17-48(43-79)35-68(59)85-7)39-64(72)65-40-52(21-32-73(65)88)60-28-23-55(82-4)41-69(60)86-8/h9-41H,1-2H3.

What are the key properties of 4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(4-cyano-2-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-6-isocyanophenyl]-3-(2,4-dimethylphenyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile?

4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(4-cyano-2-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-6-isocyanophenyl]-3-(2,4-dimethylphenyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile has a molecular weight of 1118.24 g/mol, XLogP of 21.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(4-cyano-2-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-6-isocyanophenyl]-3-(2,4-dimethylphenyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile is sourced from PubChem (CID 159537688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).