4-[4-deuterio-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium

C38H38NO+ — CID 171723887

About 4-[4-deuterio-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium

4-[4-deuterio-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 171723887) has the molecular formula C38H38NO+ and a molecular weight of 528.75 g/mol. Its IUPAC name is 4-[4-deuterio-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 4-[4-deuterio-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 171723887
• Molecular Formula: C38H38NO+
• Molecular Weight: 528.75 g/mol
• Exact Mass: 528.32
• IUPAC Name: 4-[4-deuterio-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium
• SMILES: [2H]c1cc(C(C)C)c(-c2cc(-c3c(C)ccc4c3oc3c(-c5ccccc5)cccc34)[n+](C)cc2C([2H])([2H])[2H])c(C(C)C)c1
• InChI: InChI=1S/C38H38NO/c1-23(2)28-15-11-16-29(24(3)4)36(28)33-21-34(39(7)22-26(33)6)35-25(5)19-20-32-31-18-12-17-30(37(31)40-38(32)35)27-13-9-8-10-14-27/h8-24H,1-7H3/q+1/i6D3,11D
• InChIKey: HWFMGMQVAUCQOP-VHSYXDRYSA-N
• XLogP: 10.28
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.75
LogP ≤ 5	10.28
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 4-[4-deuterio-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 4-[4-deuterio-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium (CID 171723887) is 4-[4-deuterio-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium.

What is the SMILES notation for 4-[4-deuterio-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium?

The canonical SMILES for 4-[4-deuterio-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium is [2H]c1cc(C(C)C)c(-c2cc(-c3c(C)ccc4c3oc3c(-c5ccccc5)cccc34)[n+](C)cc2C([2H])([2H])[2H])c(C(C)C)c1.

What is the InChIKey of 4-[4-deuterio-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium?

The InChIKey is HWFMGMQVAUCQOP-VHSYXDRYSA-N. The full InChI is InChI=1S/C38H38NO/c1-23(2)28-15-11-16-29(24(3)4)36(28)33-21-34(39(7)22-26(33)6)35-25(5)19-20-32-31-18-12-17-30(37(31)40-38(32)35)27-13-9-8-10-14-27/h8-24H,1-7H3/q+1/i6D3,11D.

What are the key properties of 4-[4-deuterio-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium?

4-[4-deuterio-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 528.75 g/mol, XLogP of 10.28, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-deuterio-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 171723887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).