2-(3,5-dimethylphenyl)-9-[2-[2-(3,5-dimethylphenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazole

C55H40F3N3 — CID 160642046

About 2-(3,5-dimethylphenyl)-9-[2-[2-(3,5-dimethylphenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazole

2-(3,5-dimethylphenyl)-9-[2-[2-(3,5-dimethylphenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazole (PubChem CID 160642046) has the molecular formula C55H40F3N3 and a molecular weight of 799.94 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-9-[2-[2-(3,5-dimethylphenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazole.

Molecular Properties

• Compound Name: 2-(3,5-dimethylphenyl)-9-[2-[2-(3,5-dimethylphenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazole
• PubChem CID: 160642046
• Molecular Formula: C55H40F3N3
• Molecular Weight: 799.94 g/mol
• Exact Mass: 799.32
• IUPAC Name: 2-(3,5-dimethylphenyl)-9-[2-[2-(3,5-dimethylphenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazole
• SMILES: [C-]#[N+]c1cc(-n2c3ccccc3c3ccc(-c4cc(C)cc(C)c4)cc32)c(-n2c3ccccc3c3ccc(-c4cc(C)cc(C)c4)cc32)cc1-c1c(C)cccc1C(F)(F)F
• InChI: InChI=1S/C55H40F3N3/c1-32-22-33(2)25-39(24-32)37-18-20-43-41-13-7-9-16-48(41)60(50(43)28-37)52-30-45(54-36(5)12-11-15-46(54)55(56,57)58)47(59-6)31-53(52)61-49-17-10-8-14-42(49)44-21-19-38(29-51(44)61)40-26-34(3)23-35(4)27-40/h7-31H,1-5H3
• InChIKey: SHIHDMGFMYNVTE-UHFFFAOYSA-N
• XLogP: 15.99
• TPSA: 14.22 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.94
LogP ≤ 5	15.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(3,5-dimethylphenyl)-9-[2-[2-(3,5-dimethylphenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazole (CID 160642046) is 2-(3,5-dimethylphenyl)-9-[2-[2-(3,5-dimethylphenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazole.

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

The canonical SMILES for 2-(3,5-dimethylphenyl)-9-[2-[2-(3,5-dimethylphenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazole is [C-]#[N+]c1cc(-n2c3ccccc3c3ccc(-c4cc(C)cc(C)c4)cc32)c(-n2c3ccccc3c3ccc(-c4cc(C)cc(C)c4)cc32)cc1-c1c(C)cccc1C(F)(F)F.

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

The InChIKey is SHIHDMGFMYNVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40F3N3/c1-32-22-33(2)25-39(24-32)37-18-20-43-41-13-7-9-16-48(41)60(50(43)28-37)52-30-45(54-36(5)12-11-15-46(54)55(56,57)58)47(59-6)31-53(52)61-49-17-10-8-14-42(49)44-21-19-38(29-51(44)61)40-26-34(3)23-35(4)27-40/h7-31H,1-5H3.

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

2-(3,5-dimethylphenyl)-9-[2-[2-(3,5-dimethylphenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazole has a molecular weight of 799.94 g/mol, XLogP of 15.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylphenyl)-9-[2-[2-(3,5-dimethylphenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazole is sourced from PubChem (CID 160642046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).