3-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-2-[3-[3-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-2-pyridinyl]benzonitrile

C52H26N8 — CID 153455433

About 3-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-2-[3-[3-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-2-pyridinyl]benzonitrile

3-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-2-[3-[3-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-2-pyridinyl]benzonitrile (PubChem CID 153455433) has the molecular formula C52H26N8 and a molecular weight of 762.84 g/mol. Its IUPAC name is 3-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-2-[3-[3-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-2-pyridinyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-2-[3-[3-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-2-pyridinyl]benzonitrile
• PubChem CID: 153455433
• Molecular Formula: C52H26N8
• Molecular Weight: 762.84 g/mol
• Exact Mass: 762.23
• IUPAC Name: 3-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-2-[3-[3-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-2-pyridinyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cccc(C#N)c2-c2ncccc2-n2c3ccccc3c3cc(-c4ccc(C#N)cc4[N+]#[C-])ccc32)c(C#N)c1
• InChI: InChI=1S/C52H26N8/c1-56-37-19-21-38(36(26-37)31-55)33-17-22-47-42(27-33)40-10-3-5-12-45(40)59(47)49-14-7-9-35(30-54)51(49)52-50(15-8-24-58-52)60-46-13-6-4-11-41(46)43-28-34(18-23-48(43)60)39-20-16-32(29-53)25-44(39)57-2/h3-28H
• InChIKey: CGSLIWQSEKNXDF-UHFFFAOYSA-N
• XLogP: 12.99
• TPSA: 102.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.84
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-2-[3-[3-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-2-pyridinyl]benzonitrile (CID 153455433) is 3-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-2-[3-[3-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-2-pyridinyl]benzonitrile.

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

The canonical SMILES for 3-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-2-[3-[3-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-2-pyridinyl]benzonitrile is [C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cccc(C#N)c2-c2ncccc2-n2c3ccccc3c3cc(-c4ccc(C#N)cc4[N+]#[C-])ccc32)c(C#N)c1.

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

The InChIKey is CGSLIWQSEKNXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H26N8/c1-56-37-19-21-38(36(26-37)31-55)33-17-22-47-42(27-33)40-10-3-5-12-45(40)59(47)49-14-7-9-35(30-54)51(49)52-50(15-8-24-58-52)60-46-13-6-4-11-41(46)43-28-34(18-23-48(43)60)39-20-16-32(29-53)25-44(39)57-2/h3-28H.

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

3-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-2-[3-[3-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-2-pyridinyl]benzonitrile has a molecular weight of 762.84 g/mol, XLogP of 12.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-2-[3-[3-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-2-pyridinyl]benzonitrile is sourced from PubChem (CID 153455433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).