4,5-bis[2,7-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-2-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile

C83H49F3N8 — CID 155654254

About 4,5-bis[2,7-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-2-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile

4,5-bis[2,7-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-2-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 155654254) has the molecular formula C83H49F3N8 and a molecular weight of 1215.36 g/mol. Its IUPAC name is 4,5-bis[2,7-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-2-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4,5-bis[2,7-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-2-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile
• PubChem CID: 155654254
• Molecular Formula: C83H49F3N8
• Molecular Weight: 1215.36 g/mol
• Exact Mass: 1214.40
• IUPAC Name: 4,5-bis[2,7-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-2-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile
• SMILES: [C-]#[N+]c1cc(-c2cc(-n3c4cc(-c5ccc(-c6ccccc6)nc5)ccc4c4ccc(-c5ccc(-c6ccccc6)nc5)cc43)c(-n3c4cc(-c5ccc(-c6ccccc6)nc5)ccc4c4ccc(-c5ccc(-c6ccccc6)nc5)cc43)cc2C#N)cc(C(F)(F)F)c1
• InChI: InChI=1S/C83H49F3N8/c1-88-67-39-64(38-66(45-67)83(84,85)86)72-46-82(94-79-42-58(62-28-36-75(91-50-62)54-18-10-4-11-19-54)24-32-70(79)71-33-25-59(43-80(71)94)63-29-37-76(92-51-63)55-20-12-5-13-21-55)81(44-65(72)47-87)93-77-40-56(60-26-34-73(89-48-60)52-14-6-2-7-15-52)22-30-68(77)69-31-23-57(41-78(69)93)61-27-35-74(90-49-61)53-16-8-3-9-17-53/h2-46,48-51H
• InChIKey: CLSUJNLXOAFQPJ-UHFFFAOYSA-N
• XLogP: 21.91
• TPSA: 89.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1215.36
LogP ≤ 5	21.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,5-bis[2,7-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-2-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile?

The IUPAC name of 4,5-bis[2,7-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-2-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile (CID 155654254) is 4,5-bis[2,7-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-2-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile.

What is the SMILES notation for 4,5-bis[2,7-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-2-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile?

The canonical SMILES for 4,5-bis[2,7-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-2-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile is [C-]#[N+]c1cc(-c2cc(-n3c4cc(-c5ccc(-c6ccccc6)nc5)ccc4c4ccc(-c5ccc(-c6ccccc6)nc5)cc43)c(-n3c4cc(-c5ccc(-c6ccccc6)nc5)ccc4c4ccc(-c5ccc(-c6ccccc6)nc5)cc43)cc2C#N)cc(C(F)(F)F)c1.

What is the InChIKey of 4,5-bis[2,7-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-2-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile?

The InChIKey is CLSUJNLXOAFQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H49F3N8/c1-88-67-39-64(38-66(45-67)83(84,85)86)72-46-82(94-79-42-58(62-28-36-75(91-50-62)54-18-10-4-11-19-54)24-32-70(79)71-33-25-59(43-80(71)94)63-29-37-76(92-51-63)55-20-12-5-13-21-55)81(44-65(72)47-87)93-77-40-56(60-26-34-73(89-48-60)52-14-6-2-7-15-52)22-30-68(77)69-31-23-57(41-78(69)93)61-27-35-74(90-49-61)53-16-8-3-9-17-53/h2-46,48-51H.

What are the key properties of 4,5-bis[2,7-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-2-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile?

4,5-bis[2,7-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-2-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1215.36 g/mol, XLogP of 21.91, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-bis[2,7-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-2-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 155654254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).