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

C47H29F6N3 — CID 160809909

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

9-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[4-isocyano-2-(2-methylcarbazol-9-yl)phenyl]phenyl]-2-methylcarbazole (PubChem CID 160809909) has the molecular formula C47H29F6N3 and a molecular weight of 749.76 g/mol. Its IUPAC name is 9-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[4-isocyano-2-(2-methylcarbazol-9-yl)phenyl]phenyl]-2-methylcarbazole.

Molecular Properties

• Compound Name: 9-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[4-isocyano-2-(2-methylcarbazol-9-yl)phenyl]phenyl]-2-methylcarbazole
• PubChem CID: 160809909
• Molecular Formula: C47H29F6N3
• Molecular Weight: 749.76 g/mol
• Exact Mass: 749.23
• IUPAC Name: 9-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[4-isocyano-2-(2-methylcarbazol-9-yl)phenyl]phenyl]-2-methylcarbazole
• SMILES: [C-]#[N+]c1ccc(-c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2-n2c3ccccc3c3ccc(C)cc32)c(-n2c3ccccc3c3ccc(C)cc32)c1
• InChI: InChI=1S/C47H29F6N3/c1-27-12-16-36-34-8-4-6-10-40(34)55(43(36)20-27)42-19-14-29(30-22-31(46(48,49)50)25-32(23-30)47(51,52)53)24-39(42)38-18-15-33(54-3)26-45(38)56-41-11-7-5-9-35(41)37-17-13-28(2)21-44(37)56/h4-26H,1-2H3
• InChIKey: AFIXJJTWAAPETK-UHFFFAOYSA-N
• XLogP: 14.42
• TPSA: 14.22 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.76
LogP ≤ 5	14.42
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-[3,5-bis(trifluoromethyl)phenyl]-2-[4-isocyano-2-(2-methylcarbazol-9-yl)phenyl]phenyl]-2-methylcarbazole?

The IUPAC name of 9-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[4-isocyano-2-(2-methylcarbazol-9-yl)phenyl]phenyl]-2-methylcarbazole (CID 160809909) is 9-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[4-isocyano-2-(2-methylcarbazol-9-yl)phenyl]phenyl]-2-methylcarbazole.

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

The canonical SMILES for 9-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[4-isocyano-2-(2-methylcarbazol-9-yl)phenyl]phenyl]-2-methylcarbazole is [C-]#[N+]c1ccc(-c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2-n2c3ccccc3c3ccc(C)cc32)c(-n2c3ccccc3c3ccc(C)cc32)c1.

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

The InChIKey is AFIXJJTWAAPETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29F6N3/c1-27-12-16-36-34-8-4-6-10-40(34)55(43(36)20-27)42-19-14-29(30-22-31(46(48,49)50)25-32(23-30)47(51,52)53)24-39(42)38-18-15-33(54-3)26-45(38)56-41-11-7-5-9-35(41)37-17-13-28(2)21-44(37)56/h4-26H,1-2H3.

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

9-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[4-isocyano-2-(2-methylcarbazol-9-yl)phenyl]phenyl]-2-methylcarbazole has a molecular weight of 749.76 g/mol, XLogP of 14.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[4-isocyano-2-(2-methylcarbazol-9-yl)phenyl]phenyl]-2-methylcarbazole is sourced from PubChem (CID 160809909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).