9-[6-(1,3-dimethylimidazol-1-ium-2-yl)-9-(2,2-dimethylpropyl)-3-fluoro-7-methyldibenzofuran-4-yl]carbazole

C35H33FN3O+ — CID 171407192

About 9-[6-(1,3-dimethylimidazol-1-ium-2-yl)-9-(2,2-dimethylpropyl)-3-fluoro-7-methyldibenzofuran-4-yl]carbazole

9-[6-(1,3-dimethylimidazol-1-ium-2-yl)-9-(2,2-dimethylpropyl)-3-fluoro-7-methyldibenzofuran-4-yl]carbazole (PubChem CID 171407192) has the molecular formula C35H33FN3O+ and a molecular weight of 530.67 g/mol. Its IUPAC name is 9-[6-(1,3-dimethylimidazol-1-ium-2-yl)-9-(2,2-dimethylpropyl)-3-fluoro-7-methyldibenzofuran-4-yl]carbazole.

Molecular Properties

• Compound Name: 9-[6-(1,3-dimethylimidazol-1-ium-2-yl)-9-(2,2-dimethylpropyl)-3-fluoro-7-methyldibenzofuran-4-yl]carbazole
• PubChem CID: 171407192
• Molecular Formula: C35H33FN3O+
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.26
• IUPAC Name: 9-[6-(1,3-dimethylimidazol-1-ium-2-yl)-9-(2,2-dimethylpropyl)-3-fluoro-7-methyldibenzofuran-4-yl]carbazole
• SMILES: Cc1cc(CC(C)(C)C)c2c(oc3c(-n4c5ccccc5c5ccccc54)c(F)ccc32)c1-c1n(C)cc[n+]1C
• InChI: InChI=1S/C35H33FN3O/c1-21-19-22(20-35(2,3)4)30-25-15-16-26(36)31(32(25)40-33(30)29(21)34-37(5)17-18-38(34)6)39-27-13-9-7-11-23(27)24-12-8-10-14-28(24)39/h7-19H,20H2,1-6H3/q+1
• InChIKey: CMWXABCNDJJJRQ-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 26.88 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[6-(1,3-dimethylimidazol-1-ium-2-yl)-9-(2,2-dimethylpropyl)-3-fluoro-7-methyldibenzofuran-4-yl]carbazole?

The IUPAC name of 9-[6-(1,3-dimethylimidazol-1-ium-2-yl)-9-(2,2-dimethylpropyl)-3-fluoro-7-methyldibenzofuran-4-yl]carbazole (CID 171407192) is 9-[6-(1,3-dimethylimidazol-1-ium-2-yl)-9-(2,2-dimethylpropyl)-3-fluoro-7-methyldibenzofuran-4-yl]carbazole.

What is the SMILES notation for 9-[6-(1,3-dimethylimidazol-1-ium-2-yl)-9-(2,2-dimethylpropyl)-3-fluoro-7-methyldibenzofuran-4-yl]carbazole?

The canonical SMILES for 9-[6-(1,3-dimethylimidazol-1-ium-2-yl)-9-(2,2-dimethylpropyl)-3-fluoro-7-methyldibenzofuran-4-yl]carbazole is Cc1cc(CC(C)(C)C)c2c(oc3c(-n4c5ccccc5c5ccccc54)c(F)ccc32)c1-c1n(C)cc[n+]1C.

What is the InChIKey of 9-[6-(1,3-dimethylimidazol-1-ium-2-yl)-9-(2,2-dimethylpropyl)-3-fluoro-7-methyldibenzofuran-4-yl]carbazole?

The InChIKey is CMWXABCNDJJJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN3O/c1-21-19-22(20-35(2,3)4)30-25-15-16-26(36)31(32(25)40-33(30)29(21)34-37(5)17-18-38(34)6)39-27-13-9-7-11-23(27)24-12-8-10-14-28(24)39/h7-19H,20H2,1-6H3/q+1.

What are the key properties of 9-[6-(1,3-dimethylimidazol-1-ium-2-yl)-9-(2,2-dimethylpropyl)-3-fluoro-7-methyldibenzofuran-4-yl]carbazole?

9-[6-(1,3-dimethylimidazol-1-ium-2-yl)-9-(2,2-dimethylpropyl)-3-fluoro-7-methyldibenzofuran-4-yl]carbazole has a molecular weight of 530.67 g/mol, XLogP of 8.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[6-(1,3-dimethylimidazol-1-ium-2-yl)-9-(2,2-dimethylpropyl)-3-fluoro-7-methyldibenzofuran-4-yl]carbazole is sourced from PubChem (CID 171407192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).