9-[3-(1,8-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-1,8-dimethylcarbazole

C43H29F6N3 — CID 158519683

About 9-[3-(1,8-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-1,8-dimethylcarbazole

9-[3-(1,8-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-1,8-dimethylcarbazole (PubChem CID 158519683) has the molecular formula C43H29F6N3 and a molecular weight of 701.71 g/mol. Its IUPAC name is 9-[3-(1,8-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-1,8-dimethylcarbazole.

Molecular Properties

• Compound Name: 9-[3-(1,8-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-1,8-dimethylcarbazole
• PubChem CID: 158519683
• Molecular Formula: C43H29F6N3
• Molecular Weight: 701.71 g/mol
• Exact Mass: 701.23
• IUPAC Name: 9-[3-(1,8-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-1,8-dimethylcarbazole
• SMILES: [C-]#[N+]c1cccc(C(F)(F)F)c1-c1ccc(-n2c3c(C)cccc3c3cccc(C)c32)c(C(F)(F)F)c1-n1c2c(C)cccc2c2cccc(C)c21
• InChI: InChI=1S/C43H29F6N3/c1-23-11-6-15-27-28-16-7-12-24(2)38(28)51(37(23)27)34-22-21-31(35-32(42(44,45)46)19-10-20-33(35)50-5)41(36(34)43(47,48)49)52-39-25(3)13-8-17-29(39)30-18-9-14-26(4)40(30)52/h6-22H,1-4H3
• InChIKey: HTDOUPIFBXQMBP-UHFFFAOYSA-N
• XLogP: 13.37
• TPSA: 14.22 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.71
LogP ≤ 5	13.37
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-(1,8-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-1,8-dimethylcarbazole?

The IUPAC name of 9-[3-(1,8-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-1,8-dimethylcarbazole (CID 158519683) is 9-[3-(1,8-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-1,8-dimethylcarbazole.

What is the SMILES notation for 9-[3-(1,8-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-1,8-dimethylcarbazole?

The canonical SMILES for 9-[3-(1,8-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-1,8-dimethylcarbazole is [C-]#[N+]c1cccc(C(F)(F)F)c1-c1ccc(-n2c3c(C)cccc3c3cccc(C)c32)c(C(F)(F)F)c1-n1c2c(C)cccc2c2cccc(C)c21.

What is the InChIKey of 9-[3-(1,8-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-1,8-dimethylcarbazole?

The InChIKey is HTDOUPIFBXQMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29F6N3/c1-23-11-6-15-27-28-16-7-12-24(2)38(28)51(37(23)27)34-22-21-31(35-32(42(44,45)46)19-10-20-33(35)50-5)41(36(34)43(47,48)49)52-39-25(3)13-8-17-29(39)30-18-9-14-26(4)40(30)52/h6-22H,1-4H3.

What are the key properties of 9-[3-(1,8-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-1,8-dimethylcarbazole?

9-[3-(1,8-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-1,8-dimethylcarbazole has a molecular weight of 701.71 g/mol, XLogP of 13.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(1,8-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-1,8-dimethylcarbazole is sourced from PubChem (CID 158519683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).