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

C53H36F3N3 — CID 162096729

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

9-[4-isocyano-2-[3-(4-methylphenyl)carbazol-9-yl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3-(4-methylphenyl)carbazole (PubChem CID 162096729) has the molecular formula C53H36F3N3 and a molecular weight of 771.89 g/mol. Its IUPAC name is 9-[4-isocyano-2-[3-(4-methylphenyl)carbazol-9-yl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3-(4-methylphenyl)carbazole.

Molecular Properties

• Compound Name: 9-[4-isocyano-2-[3-(4-methylphenyl)carbazol-9-yl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3-(4-methylphenyl)carbazole
• PubChem CID: 162096729
• Molecular Formula: C53H36F3N3
• Molecular Weight: 771.89 g/mol
• Exact Mass: 771.29
• IUPAC Name: 9-[4-isocyano-2-[3-(4-methylphenyl)carbazol-9-yl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3-(4-methylphenyl)carbazole
• SMILES: [C-]#[N+]c1cc(-n2c3ccccc3c3cc(-c4ccc(C)cc4)ccc32)c(-n2c3ccccc3c3cc(-c4ccc(C)cc4)ccc32)cc1-c1cc(C)cc(C(F)(F)F)c1
• InChI: InChI=1S/C53H36F3N3/c1-32-13-17-35(18-14-32)37-21-23-49-44(28-37)41-9-5-7-11-47(41)58(49)51-30-43(39-25-34(3)26-40(27-39)53(54,55)56)46(57-4)31-52(51)59-48-12-8-6-10-42(48)45-29-38(22-24-50(45)59)36-19-15-33(2)16-20-36/h5-31H,1-3H3
• InChIKey: WMZVGMDKDGKORC-UHFFFAOYSA-N
• XLogP: 15.38
• TPSA: 14.22 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.89
LogP ≤ 5	15.38
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 9-[4-isocyano-2-[3-(4-methylphenyl)carbazol-9-yl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3-(4-methylphenyl)carbazole?

The IUPAC name of 9-[4-isocyano-2-[3-(4-methylphenyl)carbazol-9-yl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3-(4-methylphenyl)carbazole (CID 162096729) is 9-[4-isocyano-2-[3-(4-methylphenyl)carbazol-9-yl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3-(4-methylphenyl)carbazole.

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

The canonical SMILES for 9-[4-isocyano-2-[3-(4-methylphenyl)carbazol-9-yl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3-(4-methylphenyl)carbazole is [C-]#[N+]c1cc(-n2c3ccccc3c3cc(-c4ccc(C)cc4)ccc32)c(-n2c3ccccc3c3cc(-c4ccc(C)cc4)ccc32)cc1-c1cc(C)cc(C(F)(F)F)c1.

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

The InChIKey is WMZVGMDKDGKORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36F3N3/c1-32-13-17-35(18-14-32)37-21-23-49-44(28-37)41-9-5-7-11-47(41)58(49)51-30-43(39-25-34(3)26-40(27-39)53(54,55)56)46(57-4)31-52(51)59-48-12-8-6-10-42(48)45-29-38(22-24-50(45)59)36-19-15-33(2)16-20-36/h5-31H,1-3H3.

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

9-[4-isocyano-2-[3-(4-methylphenyl)carbazol-9-yl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3-(4-methylphenyl)carbazole has a molecular weight of 771.89 g/mol, XLogP of 15.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-isocyano-2-[3-(4-methylphenyl)carbazol-9-yl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3-(4-methylphenyl)carbazole is sourced from PubChem (CID 162096729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).