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

C52H26N8 — CID 153486534

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

4-[9-[5-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(3-cyanophenyl)-2-pyridinyl]carbazol-2-yl]-3-isocyanobenzonitrile (PubChem CID 153486534) has the molecular formula C52H26N8 and a molecular weight of 762.84 g/mol. Its IUPAC name is 4-[9-[5-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(3-cyanophenyl)-2-pyridinyl]carbazol-2-yl]-3-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 4-[9-[5-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(3-cyanophenyl)-2-pyridinyl]carbazol-2-yl]-3-isocyanobenzonitrile
• PubChem CID: 153486534
• Molecular Formula: C52H26N8
• Molecular Weight: 762.84 g/mol
• Exact Mass: 762.23
• IUPAC Name: 4-[9-[5-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(3-cyanophenyl)-2-pyridinyl]carbazol-2-yl]-3-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c4ccccc4n(-c4cnc(-n5c6ccccc6c6ccc(-c7ccc(C#N)cc7[N+]#[C-])cc65)cc4-c4cccc(C#N)c4)c3c2)c(C#N)c1
• InChI: InChI=1S/C52H26N8/c1-56-38-17-21-39(37(24-38)30-55)35-15-19-43-41-10-3-5-12-47(41)59(49(43)25-35)51-31-58-52(27-45(51)34-9-7-8-32(22-34)28-53)60-48-13-6-4-11-42(48)44-20-16-36(26-50(44)60)40-18-14-33(29-54)23-46(40)57-2/h3-27,31H
• InChIKey: SRNCCDGIVWARDK-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 4-[9-[5-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(3-cyanophenyl)-2-pyridinyl]carbazol-2-yl]-3-isocyanobenzonitrile?

The IUPAC name of 4-[9-[5-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(3-cyanophenyl)-2-pyridinyl]carbazol-2-yl]-3-isocyanobenzonitrile (CID 153486534) is 4-[9-[5-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(3-cyanophenyl)-2-pyridinyl]carbazol-2-yl]-3-isocyanobenzonitrile.

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

The canonical SMILES for 4-[9-[5-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(3-cyanophenyl)-2-pyridinyl]carbazol-2-yl]-3-isocyanobenzonitrile is [C-]#[N+]c1ccc(-c2ccc3c4ccccc4n(-c4cnc(-n5c6ccccc6c6ccc(-c7ccc(C#N)cc7[N+]#[C-])cc65)cc4-c4cccc(C#N)c4)c3c2)c(C#N)c1.

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

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

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

4-[9-[5-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(3-cyanophenyl)-2-pyridinyl]carbazol-2-yl]-3-isocyanobenzonitrile 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 4-[9-[5-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(3-cyanophenyl)-2-pyridinyl]carbazol-2-yl]-3-isocyanobenzonitrile is sourced from PubChem (CID 153486534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).