5-[2-isocyano-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole

C34H19F5N2 — CID 140704997

About 5-[2-isocyano-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole

5-[2-isocyano-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole (PubChem CID 140704997) has the molecular formula C34H19F5N2 and a molecular weight of 550.53 g/mol. Its IUPAC name is 5-[2-isocyano-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole.

Molecular Properties

• Compound Name: 5-[2-isocyano-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
• PubChem CID: 140704997
• Molecular Formula: C34H19F5N2
• Molecular Weight: 550.53 g/mol
• Exact Mass: 550.15
• IUPAC Name: 5-[2-isocyano-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
• SMILES: [C-]#[N+]c1cccc(-c2c(F)c(F)c(F)c(F)c2F)c1-n1c2ccccc2c2cc3c(cc21)C(C)(C)c1ccccc1-3
• InChI: InChI=1S/C34H19F5N2/c1-34(2)22-12-6-4-9-17(22)20-15-21-18-10-5-7-14-25(18)41(26(21)16-23(20)34)33-19(11-8-13-24(33)40-3)27-28(35)30(37)32(39)31(38)29(27)36/h4-16H,1-2H3
• InChIKey: RCFWCBMQYTXZPJ-UHFFFAOYSA-N
• XLogP: 10.00
• TPSA: 9.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.53
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-isocyano-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole?

The IUPAC name of 5-[2-isocyano-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole (CID 140704997) is 5-[2-isocyano-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole.

What is the SMILES notation for 5-[2-isocyano-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole?

The canonical SMILES for 5-[2-isocyano-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole is [C-]#[N+]c1cccc(-c2c(F)c(F)c(F)c(F)c2F)c1-n1c2ccccc2c2cc3c(cc21)C(C)(C)c1ccccc1-3.

What is the InChIKey of 5-[2-isocyano-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole?

The InChIKey is RCFWCBMQYTXZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19F5N2/c1-34(2)22-12-6-4-9-17(22)20-15-21-18-10-5-7-14-25(18)41(26(21)16-23(20)34)33-19(11-8-13-24(33)40-3)27-28(35)30(37)32(39)31(38)29(27)36/h4-16H,1-2H3.

What are the key properties of 5-[2-isocyano-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole?

5-[2-isocyano-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole has a molecular weight of 550.53 g/mol, XLogP of 10.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-isocyano-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole is sourced from PubChem (CID 140704997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).