4-[9-[5-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(3-isocyanophenyl)-2-pyridinyl]carbazol-3-yl]-3-isocyanobenzonitrile

C52H26N8 — CID 153486381

About 4-[9-[5-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(3-isocyanophenyl)-2-pyridinyl]carbazol-3-yl]-3-isocyanobenzonitrile

4-[9-[5-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(3-isocyanophenyl)-2-pyridinyl]carbazol-3-yl]-3-isocyanobenzonitrile (PubChem CID 153486381) has the molecular formula C52H26N8 and a molecular weight of 762.84 g/mol. Its IUPAC name is 4-[9-[5-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(3-isocyanophenyl)-2-pyridinyl]carbazol-3-yl]-3-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 4-[9-[5-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(3-isocyanophenyl)-2-pyridinyl]carbazol-3-yl]-3-isocyanobenzonitrile
• PubChem CID: 153486381
• Molecular Formula: C52H26N8
• Molecular Weight: 762.84 g/mol
• Exact Mass: 762.23
• IUPAC Name: 4-[9-[5-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(3-isocyanophenyl)-2-pyridinyl]carbazol-3-yl]-3-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2cc(-n3c4ccccc4c4cc(-c5ccc(C#N)cc5[N+]#[C-])ccc43)ncc2-n2c3ccccc3c3cc(-c4ccc([N+]#[C-])cc4C#N)ccc32)c1
• InChI: InChI=1S/C52H26N8/c1-55-37-10-8-9-33(24-37)43-28-52(60-48-14-7-5-12-42(48)45-27-35(17-22-50(45)60)40-19-15-32(29-53)23-46(40)57-3)58-31-51(43)59-47-13-6-4-11-41(47)44-26-34(16-21-49(44)59)39-20-18-38(56-2)25-36(39)30-54/h4-28,31H
• InChIKey: DZBMBXHQHAHBJO-UHFFFAOYSA-N
• XLogP: 13.67
• TPSA: 83.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.84
LogP ≤ 5	13.67
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-[9-[5-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(3-isocyanophenyl)-2-pyridinyl]carbazol-3-yl]-3-isocyanobenzonitrile?

The IUPAC name of 4-[9-[5-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(3-isocyanophenyl)-2-pyridinyl]carbazol-3-yl]-3-isocyanobenzonitrile (CID 153486381) is 4-[9-[5-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(3-isocyanophenyl)-2-pyridinyl]carbazol-3-yl]-3-isocyanobenzonitrile.

What is the SMILES notation for 4-[9-[5-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(3-isocyanophenyl)-2-pyridinyl]carbazol-3-yl]-3-isocyanobenzonitrile?

The canonical SMILES for 4-[9-[5-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(3-isocyanophenyl)-2-pyridinyl]carbazol-3-yl]-3-isocyanobenzonitrile is [C-]#[N+]c1cccc(-c2cc(-n3c4ccccc4c4cc(-c5ccc(C#N)cc5[N+]#[C-])ccc43)ncc2-n2c3ccccc3c3cc(-c4ccc([N+]#[C-])cc4C#N)ccc32)c1.

What is the InChIKey of 4-[9-[5-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(3-isocyanophenyl)-2-pyridinyl]carbazol-3-yl]-3-isocyanobenzonitrile?

The InChIKey is DZBMBXHQHAHBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H26N8/c1-55-37-10-8-9-33(24-37)43-28-52(60-48-14-7-5-12-42(48)45-27-35(17-22-50(45)60)40-19-15-32(29-53)23-46(40)57-3)58-31-51(43)59-47-13-6-4-11-41(47)44-26-34(16-21-49(44)59)39-20-18-38(56-2)25-36(39)30-54/h4-28,31H.

What are the key properties of 4-[9-[5-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(3-isocyanophenyl)-2-pyridinyl]carbazol-3-yl]-3-isocyanobenzonitrile?

4-[9-[5-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(3-isocyanophenyl)-2-pyridinyl]carbazol-3-yl]-3-isocyanobenzonitrile has a molecular weight of 762.84 g/mol, XLogP of 13.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[5-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(3-isocyanophenyl)-2-pyridinyl]carbazol-3-yl]-3-isocyanobenzonitrile is sourced from PubChem (CID 153486381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).