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

C47H32F3N3 — CID 159158634

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

9-[3-isocyano-2-[2-(3-methylcarbazol-9-yl)-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]phenyl]-3-methylcarbazole (PubChem CID 159158634) has the molecular formula C47H32F3N3 and a molecular weight of 695.79 g/mol. Its IUPAC name is 9-[3-isocyano-2-[2-(3-methylcarbazol-9-yl)-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]phenyl]-3-methylcarbazole.

Molecular Properties

• Compound Name: 9-[3-isocyano-2-[2-(3-methylcarbazol-9-yl)-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]phenyl]-3-methylcarbazole
• PubChem CID: 159158634
• Molecular Formula: C47H32F3N3
• Molecular Weight: 695.79 g/mol
• Exact Mass: 695.25
• IUPAC Name: 9-[3-isocyano-2-[2-(3-methylcarbazol-9-yl)-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]phenyl]-3-methylcarbazole
• SMILES: [C-]#[N+]c1cccc(-n2c3ccccc3c3cc(C)ccc32)c1-c1cc(-c2ccc(C(F)(F)F)cc2C)ccc1-n1c2ccccc2c2cc(C)ccc21
• InChI: InChI=1S/C47H32F3N3/c1-28-16-21-42-36(24-28)34-10-5-7-13-40(34)52(42)44-23-18-31(33-20-19-32(26-30(33)3)47(48,49)50)27-38(44)46-39(51-4)12-9-15-45(46)53-41-14-8-6-11-35(41)37-25-29(2)17-22-43(37)53/h5-27H,1-3H3
• InChIKey: HMSZXNDIWIGZAI-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-[3-isocyano-2-[2-(3-methylcarbazol-9-yl)-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]phenyl]-3-methylcarbazole?

The IUPAC name of 9-[3-isocyano-2-[2-(3-methylcarbazol-9-yl)-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]phenyl]-3-methylcarbazole (CID 159158634) is 9-[3-isocyano-2-[2-(3-methylcarbazol-9-yl)-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]phenyl]-3-methylcarbazole.

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

The canonical SMILES for 9-[3-isocyano-2-[2-(3-methylcarbazol-9-yl)-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]phenyl]-3-methylcarbazole is [C-]#[N+]c1cccc(-n2c3ccccc3c3cc(C)ccc32)c1-c1cc(-c2ccc(C(F)(F)F)cc2C)ccc1-n1c2ccccc2c2cc(C)ccc21.

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

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

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

9-[3-isocyano-2-[2-(3-methylcarbazol-9-yl)-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]phenyl]-3-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-[3-isocyano-2-[2-(3-methylcarbazol-9-yl)-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]phenyl]-3-methylcarbazole is sourced from PubChem (CID 159158634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).