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

C38H42NO+ — CID 166052022

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

2-[6-[4-(1-deuteriocyclopentyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166052022) has the molecular formula C38H42NO+ and a molecular weight of 529.77 g/mol. Its IUPAC name is 2-[6-[4-(1-deuteriocyclopentyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[6-[4-(1-deuteriocyclopentyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
• PubChem CID: 166052022
• Molecular Formula: C38H42NO+
• Molecular Weight: 529.77 g/mol
• Exact Mass: 529.33
• IUPAC Name: 2-[6-[4-(1-deuteriocyclopentyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
• SMILES: [2H]C1(c2cc(-c3cccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)cc3c2C(C)(C)CCC3(C)C)CCCC1
• InChI: InChI=1S/C38H42NO/c1-24-17-18-29-28-15-11-14-27(35(28)40-36(29)33(24)32-16-9-10-21-39(32)6)26-22-30(25-12-7-8-13-25)34-31(23-26)37(2,3)19-20-38(34,4)5/h9-11,14-18,21-23,25H,7-8,12-13,19-20H2,1-6H3/q+1/i25D
• InChIKey: OLMLBLAFBYHDLP-ZPJDWWTCSA-N
• XLogP: 10.06
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.77
LogP ≤ 5	10.06
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)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The IUPAC name of 2-[6-[4-(1-deuteriocyclopentyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166052022) is 2-[6-[4-(1-deuteriocyclopentyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

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

The canonical SMILES for 2-[6-[4-(1-deuteriocyclopentyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is [2H]C1(c2cc(-c3cccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)cc3c2C(C)(C)CCC3(C)C)CCCC1.

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

The InChIKey is OLMLBLAFBYHDLP-ZPJDWWTCSA-N. The full InChI is InChI=1S/C38H42NO/c1-24-17-18-29-28-15-11-14-27(35(28)40-36(29)33(24)32-16-9-10-21-39(32)6)26-22-30(25-12-7-8-13-25)34-31(23-26)37(2,3)19-20-38(34,4)5/h9-11,14-18,21-23,25H,7-8,12-13,19-20H2,1-6H3/q+1/i25D.

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

2-[6-[4-(1-deuteriocyclopentyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 529.77 g/mol, XLogP of 10.06, 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)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166052022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).