9-[4-(2,6-diphenyl-4-pyridinyl)-5-isocyano-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile

C50H28F3N5 — CID 154591983

About 9-[4-(2,6-diphenyl-4-pyridinyl)-5-isocyano-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile

9-[4-(2,6-diphenyl-4-pyridinyl)-5-isocyano-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile (PubChem CID 154591983) has the molecular formula C50H28F3N5 and a molecular weight of 755.80 g/mol. Its IUPAC name is 9-[4-(2,6-diphenyl-4-pyridinyl)-5-isocyano-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[4-(2,6-diphenyl-4-pyridinyl)-5-isocyano-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile
• PubChem CID: 154591983
• Molecular Formula: C50H28F3N5
• Molecular Weight: 755.80 g/mol
• Exact Mass: 755.23
• IUPAC Name: 9-[4-(2,6-diphenyl-4-pyridinyl)-5-isocyano-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile
• SMILES: [C-]#[N+]c1cc(-n2c3ccccc3c3cc(C#N)ccc32)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)cc1-c1cc(-c2ccccc2)nc(-c2ccccc2)c1
• InChI: InChI=1S/C50H28F3N5/c1-55-43-29-49(58-44-18-10-8-16-36(44)39-24-31(30-54)20-22-46(39)58)48(57-45-19-11-9-17-37(45)40-27-35(50(51,52)53)21-23-47(40)57)28-38(43)34-25-41(32-12-4-2-5-13-32)56-42(26-34)33-14-6-3-7-15-33/h2-29H
• InChIKey: FRTQJBIRJFYILR-UHFFFAOYSA-N
• XLogP: 13.72
• TPSA: 50.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.80
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 9-[4-(2,6-diphenyl-4-pyridinyl)-5-isocyano-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile (CID 154591983) is 9-[4-(2,6-diphenyl-4-pyridinyl)-5-isocyano-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile.

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

The canonical SMILES for 9-[4-(2,6-diphenyl-4-pyridinyl)-5-isocyano-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1cc(-n2c3ccccc3c3cc(C#N)ccc32)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)cc1-c1cc(-c2ccccc2)nc(-c2ccccc2)c1.

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

The InChIKey is FRTQJBIRJFYILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28F3N5/c1-55-43-29-49(58-44-18-10-8-16-36(44)39-24-31(30-54)20-22-46(39)58)48(57-45-19-11-9-17-37(45)40-27-35(50(51,52)53)21-23-47(40)57)28-38(43)34-25-41(32-12-4-2-5-13-32)56-42(26-34)33-14-6-3-7-15-33/h2-29H.

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

9-[4-(2,6-diphenyl-4-pyridinyl)-5-isocyano-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile has a molecular weight of 755.80 g/mol, XLogP of 13.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(2,6-diphenyl-4-pyridinyl)-5-isocyano-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 154591983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).