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

C83H49F3N8 — CID 155654169

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

2,6-bis[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 155654169) has the molecular formula C83H49F3N8 and a molecular weight of 1215.36 g/mol. Its IUPAC name is 2,6-bis[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2,6-bis[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile
• PubChem CID: 155654169
• Molecular Formula: C83H49F3N8
• Molecular Weight: 1215.36 g/mol
• Exact Mass: 1214.40
• IUPAC Name: 2,6-bis[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile
• SMILES: [C-]#[N+]c1cc(-c2cc(-n3c4cc(-c5cccc(-c6ccccc6)n5)ccc4c4ccc(-c5cccc(-c6ccccc6)n5)cc43)c(C#N)c(-n3c4cc(-c5cccc(-c6ccccc6)n5)ccc4c4ccc(-c5cccc(-c6ccccc6)n5)cc43)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C83H49F3N8/c1-88-63-43-60(42-62(50-63)83(84,85)86)61-48-81(93-77-44-56(73-30-14-26-69(89-73)52-18-6-2-7-19-52)34-38-64(77)65-39-35-57(45-78(65)93)74-31-15-27-70(90-74)53-20-8-3-9-21-53)68(51-87)82(49-61)94-79-46-58(75-32-16-28-71(91-75)54-22-10-4-11-23-54)36-40-66(79)67-41-37-59(47-80(67)94)76-33-17-29-72(92-76)55-24-12-5-13-25-55/h2-50H
• InChIKey: AHTBJBBVVWJJEX-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 2,6-bis[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile?

The IUPAC name of 2,6-bis[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile (CID 155654169) is 2,6-bis[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile.

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

The canonical SMILES for 2,6-bis[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile is [C-]#[N+]c1cc(-c2cc(-n3c4cc(-c5cccc(-c6ccccc6)n5)ccc4c4ccc(-c5cccc(-c6ccccc6)n5)cc43)c(C#N)c(-n3c4cc(-c5cccc(-c6ccccc6)n5)ccc4c4ccc(-c5cccc(-c6ccccc6)n5)cc43)c2)cc(C(F)(F)F)c1.

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

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

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

2,6-bis[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[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 2,6-bis[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 155654169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).