9-[5-cyano-2-(3-cyanocarbazol-9-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-3-carbonitrile

C41H19F3N6 — CID 155654198

About 9-[5-cyano-2-(3-cyanocarbazol-9-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-3-carbonitrile

9-[5-cyano-2-(3-cyanocarbazol-9-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 155654198) has the molecular formula C41H19F3N6 and a molecular weight of 652.64 g/mol. Its IUPAC name is 9-[5-cyano-2-(3-cyanocarbazol-9-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[5-cyano-2-(3-cyanocarbazol-9-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-3-carbonitrile
• PubChem CID: 155654198
• Molecular Formula: C41H19F3N6
• Molecular Weight: 652.64 g/mol
• Exact Mass: 652.16
• IUPAC Name: 9-[5-cyano-2-(3-cyanocarbazol-9-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-3-carbonitrile
• SMILES: [C-]#[N+]c1cc(-c2cc(-n3c4ccccc4c4cc(C#N)ccc43)c(-n3c4ccccc4c4cc(C#N)ccc43)cc2C#N)cc(C(F)(F)F)c1
• InChI: InChI=1S/C41H19F3N6/c1-48-29-17-26(16-28(19-29)41(42,43)44)32-20-40(50-36-9-5-3-7-31(36)34-15-25(22-46)11-13-38(34)50)39(18-27(32)23-47)49-35-8-4-2-6-30(35)33-14-24(21-45)10-12-37(33)49/h2-20H
• InChIKey: WSLWURSTLJILKS-UHFFFAOYSA-N
• XLogP: 10.73
• TPSA: 85.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.64
LogP ≤ 5	10.73
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 9-[5-cyano-2-(3-cyanocarbazol-9-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-3-carbonitrile?

The IUPAC name of 9-[5-cyano-2-(3-cyanocarbazol-9-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-3-carbonitrile (CID 155654198) is 9-[5-cyano-2-(3-cyanocarbazol-9-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-3-carbonitrile.

What is the SMILES notation for 9-[5-cyano-2-(3-cyanocarbazol-9-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-3-carbonitrile?

The canonical SMILES for 9-[5-cyano-2-(3-cyanocarbazol-9-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1cc(-c2cc(-n3c4ccccc4c4cc(C#N)ccc43)c(-n3c4ccccc4c4cc(C#N)ccc43)cc2C#N)cc(C(F)(F)F)c1.

What is the InChIKey of 9-[5-cyano-2-(3-cyanocarbazol-9-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-3-carbonitrile?

The InChIKey is WSLWURSTLJILKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H19F3N6/c1-48-29-17-26(16-28(19-29)41(42,43)44)32-20-40(50-36-9-5-3-7-31(36)34-15-25(22-46)11-13-38(34)50)39(18-27(32)23-47)49-35-8-4-2-6-30(35)33-14-24(21-45)10-12-37(33)49/h2-20H.

What are the key properties of 9-[5-cyano-2-(3-cyanocarbazol-9-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-3-carbonitrile?

9-[5-cyano-2-(3-cyanocarbazol-9-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-3-carbonitrile has a molecular weight of 652.64 g/mol, XLogP of 10.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-cyano-2-(3-cyanocarbazol-9-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 155654198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).