2-[6-[4-(1-deuteriocyclohexyl)-7,7-difluoro-5,5,6,6,8,8-hexamethylnaphthalen-1-yl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C41H45F3NO+ — CID 166051358

About 2-[6-[4-(1-deuteriocyclohexyl)-7,7-difluoro-5,5,6,6,8,8-hexamethylnaphthalen-1-yl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[6-[4-(1-deuteriocyclohexyl)-7,7-difluoro-5,5,6,6,8,8-hexamethylnaphthalen-1-yl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166051358) has the molecular formula C41H45F3NO+ and a molecular weight of 625.82 g/mol. Its IUPAC name is 2-[6-[4-(1-deuteriocyclohexyl)-7,7-difluoro-5,5,6,6,8,8-hexamethylnaphthalen-1-yl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[6-[4-(1-deuteriocyclohexyl)-7,7-difluoro-5,5,6,6,8,8-hexamethylnaphthalen-1-yl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
• PubChem CID: 166051358
• Molecular Formula: C41H45F3NO+
• Molecular Weight: 625.82 g/mol
• Exact Mass: 625.35
• IUPAC Name: 2-[6-[4-(1-deuteriocyclohexyl)-7,7-difluoro-5,5,6,6,8,8-hexamethylnaphthalen-1-yl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
• SMILES: [2H]C1(c2ccc(-c3c(F)ccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)c3c2C(C)(C)C(C)(C)C(F)(F)C3(C)C)CCCCC1
• InChI: InChI=1S/C41H45F3NO/c1-24-17-18-27-28-21-22-30(42)33(37(28)46-36(27)32(24)31-16-12-13-23-45(31)8)29-20-19-26(25-14-10-9-11-15-25)34-35(29)39(4,5)41(43,44)40(6,7)38(34,2)3/h12-13,16-23,25H,9-11,14-15H2,1-8H3/q+1/i25D
• InChIKey: WQVMHPZQZMJTSD-ZPJDWWTCSA-N
• XLogP: 11.47
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.82
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(1-deuteriocyclohexyl)-7,7-difluoro-5,5,6,6,8,8-hexamethylnaphthalen-1-yl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The IUPAC name of 2-[6-[4-(1-deuteriocyclohexyl)-7,7-difluoro-5,5,6,6,8,8-hexamethylnaphthalen-1-yl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166051358) is 2-[6-[4-(1-deuteriocyclohexyl)-7,7-difluoro-5,5,6,6,8,8-hexamethylnaphthalen-1-yl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

What is the SMILES notation for 2-[6-[4-(1-deuteriocyclohexyl)-7,7-difluoro-5,5,6,6,8,8-hexamethylnaphthalen-1-yl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The canonical SMILES for 2-[6-[4-(1-deuteriocyclohexyl)-7,7-difluoro-5,5,6,6,8,8-hexamethylnaphthalen-1-yl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is [2H]C1(c2ccc(-c3c(F)ccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)c3c2C(C)(C)C(C)(C)C(F)(F)C3(C)C)CCCCC1.

What is the InChIKey of 2-[6-[4-(1-deuteriocyclohexyl)-7,7-difluoro-5,5,6,6,8,8-hexamethylnaphthalen-1-yl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The InChIKey is WQVMHPZQZMJTSD-ZPJDWWTCSA-N. The full InChI is InChI=1S/C41H45F3NO/c1-24-17-18-27-28-21-22-30(42)33(37(28)46-36(27)32(24)31-16-12-13-23-45(31)8)29-20-19-26(25-14-10-9-11-15-25)34-35(29)39(4,5)41(43,44)40(6,7)38(34,2)3/h12-13,16-23,25H,9-11,14-15H2,1-8H3/q+1/i25D.

What are the key properties of 2-[6-[4-(1-deuteriocyclohexyl)-7,7-difluoro-5,5,6,6,8,8-hexamethylnaphthalen-1-yl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

2-[6-[4-(1-deuteriocyclohexyl)-7,7-difluoro-5,5,6,6,8,8-hexamethylnaphthalen-1-yl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 625.82 g/mol, XLogP of 11.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-(1-deuteriocyclohexyl)-7,7-difluoro-5,5,6,6,8,8-hexamethylnaphthalen-1-yl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166051358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).