4-[3-[4-cyano-2-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile

C59H34N6 — CID 161491172

About 4-[3-[4-cyano-2-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile

4-[3-[4-cyano-2-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile (PubChem CID 161491172) has the molecular formula C59H34N6 and a molecular weight of 826.96 g/mol. Its IUPAC name is 4-[3-[4-cyano-2-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-cyano-2-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile
• PubChem CID: 161491172
• Molecular Formula: C59H34N6
• Molecular Weight: 826.96 g/mol
• Exact Mass: 826.28
• IUPAC Name: 4-[3-[4-cyano-2-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile
• SMILES: [C-]#[N+]c1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(C#N)cc2C)cc1-c1ccc(C#N)cc1-n1c2ccccc2c2cc(-c3ccccc3[N+]#[C-])ccc21
• InChI: InChI=1S/C59H34N6/c1-37-30-38(35-60)20-25-43(37)40-22-27-57(64-54-18-10-6-14-46(54)49-33-41(23-28-56(49)64)44-12-4-8-16-52(44)62-2)51(32-40)48-26-21-39(36-61)31-59(48)65-55-19-11-7-15-47(55)50-34-42(24-29-58(50)65)45-13-5-9-17-53(45)63-3/h4-34H,1H3
• InChIKey: WYKDHYRKGZAYOJ-UHFFFAOYSA-N
• XLogP: 15.70
• TPSA: 66.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.96
LogP ≤ 5	15.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-cyano-2-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile?

The IUPAC name of 4-[3-[4-cyano-2-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile (CID 161491172) is 4-[3-[4-cyano-2-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile.

What is the SMILES notation for 4-[3-[4-cyano-2-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile?

The canonical SMILES for 4-[3-[4-cyano-2-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile is [C-]#[N+]c1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(C#N)cc2C)cc1-c1ccc(C#N)cc1-n1c2ccccc2c2cc(-c3ccccc3[N+]#[C-])ccc21.

What is the InChIKey of 4-[3-[4-cyano-2-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile?

The InChIKey is WYKDHYRKGZAYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H34N6/c1-37-30-38(35-60)20-25-43(37)40-22-27-57(64-54-18-10-6-14-46(54)49-33-41(23-28-56(49)64)44-12-4-8-16-52(44)62-2)51(32-40)48-26-21-39(36-61)31-59(48)65-55-19-11-7-15-47(55)50-34-42(24-29-58(50)65)45-13-5-9-17-53(45)63-3/h4-34H,1H3.

What are the key properties of 4-[3-[4-cyano-2-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile?

4-[3-[4-cyano-2-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile has a molecular weight of 826.96 g/mol, XLogP of 15.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-cyano-2-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile is sourced from PubChem (CID 161491172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).