4-(4-cyano-2-fluorophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile

C52H27FN6 — CID 153302885

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

4-(4-cyano-2-fluorophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile (PubChem CID 153302885) has the molecular formula C52H27FN6 and a molecular weight of 754.83 g/mol. Its IUPAC name is 4-(4-cyano-2-fluorophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-(4-cyano-2-fluorophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
• PubChem CID: 153302885
• Molecular Formula: C52H27FN6
• Molecular Weight: 754.83 g/mol
• Exact Mass: 754.23
• IUPAC Name: 4-(4-cyano-2-fluorophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2ccc3c4ccccc4n(-c4cc(C#N)cc(-n5c6ccccc6c6ccc(-c7cccc(C#N)c7)cc65)c4-c4ccc(C#N)cc4F)c3c2)c1
• InChI: InChI=1S/C52H27FN6/c1-57-39-11-7-10-36(26-39)38-18-21-43-41-13-3-5-15-47(41)59(49(43)28-38)51-25-34(31-56)24-50(52(51)44-19-16-33(30-55)23-45(44)53)58-46-14-4-2-12-40(46)42-20-17-37(27-48(42)58)35-9-6-8-32(22-35)29-54/h2-28H
• InChIKey: UZFFIILSQSOKHO-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 85.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.83
LogP ≤ 5	13.19
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-(4-cyano-2-fluorophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile?

The IUPAC name of 4-(4-cyano-2-fluorophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile (CID 153302885) is 4-(4-cyano-2-fluorophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile.

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

The canonical SMILES for 4-(4-cyano-2-fluorophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile is [C-]#[N+]c1cccc(-c2ccc3c4ccccc4n(-c4cc(C#N)cc(-n5c6ccccc6c6ccc(-c7cccc(C#N)c7)cc65)c4-c4ccc(C#N)cc4F)c3c2)c1.

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

The InChIKey is UZFFIILSQSOKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H27FN6/c1-57-39-11-7-10-36(26-39)38-18-21-43-41-13-3-5-15-47(41)59(49(43)28-38)51-25-34(31-56)24-50(52(51)44-19-16-33(30-55)23-45(44)53)58-46-14-4-2-12-40(46)42-20-17-37(27-48(42)58)35-9-6-8-32(22-35)29-54/h2-28H.

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

4-(4-cyano-2-fluorophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile has a molecular weight of 754.83 g/mol, XLogP of 13.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyano-2-fluorophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 153302885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).