2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium

C29H29F2N2O+ — CID 153464370

About 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium

2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium (PubChem CID 153464370) has the molecular formula C29H29F2N2O+ and a molecular weight of 459.56 g/mol. Its IUPAC name is 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium.

Molecular Properties

• Compound Name: 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium
• PubChem CID: 153464370
• Molecular Formula: C29H29F2N2O+
• Molecular Weight: 459.56 g/mol
• Exact Mass: 459.22
• IUPAC Name: 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium
• SMILES: Cc1ccc2c(oc3cc(F)cc(F)c32)c1-c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1C
• InChI: InChI=1S/C29H29F2N2O/c1-16(2)20-8-7-9-21(17(3)4)27(20)33-13-12-32(6)29(33)25-18(5)10-11-22-26-23(31)14-19(30)15-24(26)34-28(22)25/h7-17H,1-6H3/q+1
• InChIKey: JJFNSSGZKBXMKA-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 21.95 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.56
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium?

The IUPAC name of 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium (CID 153464370) is 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium.

What is the SMILES notation for 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium?

The canonical SMILES for 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium is Cc1ccc2c(oc3cc(F)cc(F)c32)c1-c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1C.

What is the InChIKey of 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium?

The InChIKey is JJFNSSGZKBXMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N2O/c1-16(2)20-8-7-9-21(17(3)4)27(20)33-13-12-32(6)29(33)25-18(5)10-11-22-26-23(31)14-19(30)15-24(26)34-28(22)25/h7-17H,1-6H3/q+1.

What are the key properties of 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium?

2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium has a molecular weight of 459.56 g/mol, XLogP of 7.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium is sourced from PubChem (CID 153464370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).