9-[4-[3-isocyano-5-(trifluoromethyl)phenyl]-2-(1-methylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]-1-methylcarbazole

C41H25F6N3 — CID 158930105

About 9-[4-[3-isocyano-5-(trifluoromethyl)phenyl]-2-(1-methylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]-1-methylcarbazole

9-[4-[3-isocyano-5-(trifluoromethyl)phenyl]-2-(1-methylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]-1-methylcarbazole (PubChem CID 158930105) has the molecular formula C41H25F6N3 and a molecular weight of 673.66 g/mol. Its IUPAC name is 9-[4-[3-isocyano-5-(trifluoromethyl)phenyl]-2-(1-methylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]-1-methylcarbazole.

Molecular Properties

• Compound Name: 9-[4-[3-isocyano-5-(trifluoromethyl)phenyl]-2-(1-methylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]-1-methylcarbazole
• PubChem CID: 158930105
• Molecular Formula: C41H25F6N3
• Molecular Weight: 673.66 g/mol
• Exact Mass: 673.20
• IUPAC Name: 9-[4-[3-isocyano-5-(trifluoromethyl)phenyl]-2-(1-methylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]-1-methylcarbazole
• SMILES: [C-]#[N+]c1cc(-c2cc(-n3c4ccccc4c4cccc(C)c43)c(-n3c4ccccc4c4cccc(C)c43)c(C(F)(F)F)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C41H25F6N3/c1-23-10-8-14-31-29-12-4-6-16-34(29)49(37(23)31)36-21-26(25-18-27(40(42,43)44)22-28(19-25)48-3)20-33(41(45,46)47)39(36)50-35-17-7-5-13-30(35)32-15-9-11-24(2)38(32)50/h4-22H,1-2H3
• InChIKey: BXTSIVFEFCAOFO-UHFFFAOYSA-N
• XLogP: 12.75
• TPSA: 14.22 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.66
LogP ≤ 5	12.75
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-isocyano-5-(trifluoromethyl)phenyl]-2-(1-methylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]-1-methylcarbazole?

The IUPAC name of 9-[4-[3-isocyano-5-(trifluoromethyl)phenyl]-2-(1-methylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]-1-methylcarbazole (CID 158930105) is 9-[4-[3-isocyano-5-(trifluoromethyl)phenyl]-2-(1-methylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]-1-methylcarbazole.

What is the SMILES notation for 9-[4-[3-isocyano-5-(trifluoromethyl)phenyl]-2-(1-methylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]-1-methylcarbazole?

The canonical SMILES for 9-[4-[3-isocyano-5-(trifluoromethyl)phenyl]-2-(1-methylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]-1-methylcarbazole is [C-]#[N+]c1cc(-c2cc(-n3c4ccccc4c4cccc(C)c43)c(-n3c4ccccc4c4cccc(C)c43)c(C(F)(F)F)c2)cc(C(F)(F)F)c1.

What is the InChIKey of 9-[4-[3-isocyano-5-(trifluoromethyl)phenyl]-2-(1-methylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]-1-methylcarbazole?

The InChIKey is BXTSIVFEFCAOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25F6N3/c1-23-10-8-14-31-29-12-4-6-16-34(29)49(37(23)31)36-21-26(25-18-27(40(42,43)44)22-28(19-25)48-3)20-33(41(45,46)47)39(36)50-35-17-7-5-13-30(35)32-15-9-11-24(2)38(32)50/h4-22H,1-2H3.

What are the key properties of 9-[4-[3-isocyano-5-(trifluoromethyl)phenyl]-2-(1-methylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]-1-methylcarbazole?

9-[4-[3-isocyano-5-(trifluoromethyl)phenyl]-2-(1-methylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]-1-methylcarbazole has a molecular weight of 673.66 g/mol, XLogP of 12.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[3-isocyano-5-(trifluoromethyl)phenyl]-2-(1-methylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]-1-methylcarbazole is sourced from PubChem (CID 158930105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).