9-[4-isocyano-2-[2-(2-methylcarbazol-9-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]-2-methylcarbazole

C47H32F3N3 — CID 162110190

About 9-[4-isocyano-2-[2-(2-methylcarbazol-9-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]-2-methylcarbazole

9-[4-isocyano-2-[2-(2-methylcarbazol-9-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]-2-methylcarbazole (PubChem CID 162110190) has the molecular formula C47H32F3N3 and a molecular weight of 695.79 g/mol. Its IUPAC name is 9-[4-isocyano-2-[2-(2-methylcarbazol-9-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]-2-methylcarbazole.

Molecular Properties

• Compound Name: 9-[4-isocyano-2-[2-(2-methylcarbazol-9-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]-2-methylcarbazole
• PubChem CID: 162110190
• Molecular Formula: C47H32F3N3
• Molecular Weight: 695.79 g/mol
• Exact Mass: 695.25
• IUPAC Name: 9-[4-isocyano-2-[2-(2-methylcarbazol-9-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]-2-methylcarbazole
• SMILES: [C-]#[N+]c1ccc(-n2c3ccccc3c3ccc(C)cc32)c(-c2cccc(-c3cc(C)cc(C(F)(F)F)c3)c2-n2c3ccccc3c3ccc(C)cc32)c1
• InChI: InChI=1S/C47H32F3N3/c1-28-16-19-37-35-10-5-7-14-41(35)52(44(37)24-28)43-21-18-33(51-4)27-40(43)39-13-9-12-34(31-22-30(3)23-32(26-31)47(48,49)50)46(39)53-42-15-8-6-11-36(42)38-20-17-29(2)25-45(38)53/h5-27H,1-3H3
• InChIKey: DJWKMYBWTOKUHL-UHFFFAOYSA-N
• XLogP: 13.71
• TPSA: 14.22 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.79
LogP ≤ 5	13.71
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-[2-(2-methylcarbazol-9-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]-2-methylcarbazole?

The IUPAC name of 9-[4-isocyano-2-[2-(2-methylcarbazol-9-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]-2-methylcarbazole (CID 162110190) is 9-[4-isocyano-2-[2-(2-methylcarbazol-9-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]-2-methylcarbazole.

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

The canonical SMILES for 9-[4-isocyano-2-[2-(2-methylcarbazol-9-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]-2-methylcarbazole is [C-]#[N+]c1ccc(-n2c3ccccc3c3ccc(C)cc32)c(-c2cccc(-c3cc(C)cc(C(F)(F)F)c3)c2-n2c3ccccc3c3ccc(C)cc32)c1.

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

The InChIKey is DJWKMYBWTOKUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32F3N3/c1-28-16-19-37-35-10-5-7-14-41(35)52(44(37)24-28)43-21-18-33(51-4)27-40(43)39-13-9-12-34(31-22-30(3)23-32(26-31)47(48,49)50)46(39)53-42-15-8-6-11-36(42)38-20-17-29(2)25-45(38)53/h5-27H,1-3H3.

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

9-[4-isocyano-2-[2-(2-methylcarbazol-9-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]-2-methylcarbazole has a molecular weight of 695.79 g/mol, XLogP of 13.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-isocyano-2-[2-(2-methylcarbazol-9-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]-2-methylcarbazole is sourced from PubChem (CID 162110190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).