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

C83H49F3N8 — CID 155654175

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

3-[2,4-bis[2,7-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-isocyanophenyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 155654175) has the molecular formula C83H49F3N8 and a molecular weight of 1215.36 g/mol. Its IUPAC name is 3-[2,4-bis[2,7-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-isocyanophenyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 3-[2,4-bis[2,7-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-isocyanophenyl]-5-(trifluoromethyl)benzonitrile
• PubChem CID: 155654175
• Molecular Formula: C83H49F3N8
• Molecular Weight: 1215.36 g/mol
• Exact Mass: 1214.40
• IUPAC Name: 3-[2,4-bis[2,7-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-isocyanophenyl]-5-(trifluoromethyl)benzonitrile
• SMILES: [C-]#[N+]c1c(-n2c3cc(-c4cccnc4-c4ccccc4)ccc3c3ccc(-c4cccnc4-c4ccccc4)cc32)ccc(-c2cc(C#N)cc(C(F)(F)F)c2)c1-n1c2cc(-c3cccnc3-c3ccccc3)ccc2c2ccc(-c3cccnc3-c3ccccc3)cc21
• InChI: InChI=1S/C83H49F3N8/c1-88-81-72(93-73-47-57(63-26-14-40-89-77(63)53-18-6-2-7-19-53)30-34-68(73)69-35-31-58(48-74(69)93)64-27-15-41-90-78(64)54-20-8-3-9-21-54)39-38-67(61-44-52(51-87)45-62(46-61)83(84,85)86)82(81)94-75-49-59(65-28-16-42-91-79(65)55-22-10-4-11-23-55)32-36-70(75)71-37-33-60(50-76(71)94)66-29-17-43-92-80(66)56-24-12-5-13-25-56/h2-50H
• InChIKey: PCEFHQVCXOEZPP-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 3-[2,4-bis[2,7-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-isocyanophenyl]-5-(trifluoromethyl)benzonitrile?

The IUPAC name of 3-[2,4-bis[2,7-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-isocyanophenyl]-5-(trifluoromethyl)benzonitrile (CID 155654175) is 3-[2,4-bis[2,7-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-isocyanophenyl]-5-(trifluoromethyl)benzonitrile.

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

The canonical SMILES for 3-[2,4-bis[2,7-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-isocyanophenyl]-5-(trifluoromethyl)benzonitrile is [C-]#[N+]c1c(-n2c3cc(-c4cccnc4-c4ccccc4)ccc3c3ccc(-c4cccnc4-c4ccccc4)cc32)ccc(-c2cc(C#N)cc(C(F)(F)F)c2)c1-n1c2cc(-c3cccnc3-c3ccccc3)ccc2c2ccc(-c3cccnc3-c3ccccc3)cc21.

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

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

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

3-[2,4-bis[2,7-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-isocyanophenyl]-5-(trifluoromethyl)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 3-[2,4-bis[2,7-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-3-isocyanophenyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 155654175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).