2-[6-[4-(1-deuteriocyclopentyl)-5,5,6,6,7,7,8,8-octamethylnaphthalen-1-yl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C42H49FNO+ — CID 166051869

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

2-[6-[4-(1-deuteriocyclopentyl)-5,5,6,6,7,7,8,8-octamethylnaphthalen-1-yl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166051869) has the molecular formula C42H49FNO+ and a molecular weight of 603.86 g/mol. Its IUPAC name is 2-[6-[4-(1-deuteriocyclopentyl)-5,5,6,6,7,7,8,8-octamethylnaphthalen-1-yl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[6-[4-(1-deuteriocyclopentyl)-5,5,6,6,7,7,8,8-octamethylnaphthalen-1-yl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
• PubChem CID: 166051869
• Molecular Formula: C42H49FNO+
• Molecular Weight: 603.86 g/mol
• Exact Mass: 603.39
• IUPAC Name: 2-[6-[4-(1-deuteriocyclopentyl)-5,5,6,6,7,7,8,8-octamethylnaphthalen-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(C)(C)C3(C)C)CCCC1
• InChI: InChI=1S/C42H49FNO/c1-25-18-19-28-29-22-23-31(43)34(38(29)45-37(28)33(25)32-17-13-14-24-44(32)10)30-21-20-27(26-15-11-12-16-26)35-36(30)40(4,5)42(8,9)41(6,7)39(35,2)3/h13-14,17-24,26H,11-12,15-16H2,1-10H3/q+1/i26D
• InChIKey: MCTYVSZOXUFCRZ-HKAOEGRMSA-N
• XLogP: 11.47
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.86
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-deuteriocyclopentyl)-5,5,6,6,7,7,8,8-octamethylnaphthalen-1-yl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The IUPAC name of 2-[6-[4-(1-deuteriocyclopentyl)-5,5,6,6,7,7,8,8-octamethylnaphthalen-1-yl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166051869) is 2-[6-[4-(1-deuteriocyclopentyl)-5,5,6,6,7,7,8,8-octamethylnaphthalen-1-yl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

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

The canonical SMILES for 2-[6-[4-(1-deuteriocyclopentyl)-5,5,6,6,7,7,8,8-octamethylnaphthalen-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(C)(C)C3(C)C)CCCC1.

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

The InChIKey is MCTYVSZOXUFCRZ-HKAOEGRMSA-N. The full InChI is InChI=1S/C42H49FNO/c1-25-18-19-28-29-22-23-31(43)34(38(29)45-37(28)33(25)32-17-13-14-24-44(32)10)30-21-20-27(26-15-11-12-16-26)35-36(30)40(4,5)42(8,9)41(6,7)39(35,2)3/h13-14,17-24,26H,11-12,15-16H2,1-10H3/q+1/i26D.

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

2-[6-[4-(1-deuteriocyclopentyl)-5,5,6,6,7,7,8,8-octamethylnaphthalen-1-yl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 603.86 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-deuteriocyclopentyl)-5,5,6,6,7,7,8,8-octamethylnaphthalen-1-yl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166051869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).