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

C44H42NO+ — CID 171723861

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

1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 171723861) has the molecular formula C44H42NO+ and a molecular weight of 603.84 g/mol. Its IUPAC name is 1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 171723861
• Molecular Formula: C44H42NO+
• Molecular Weight: 603.84 g/mol
• Exact Mass: 603.34
• IUPAC Name: 1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
• SMILES: [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccccc4)cccc23)cc1-c1c(C(C)C)cc(-c2ccccc2)cc1C(C)C
• InChI: InChI=1S/C44H42NO/c1-27(2)37-23-33(31-15-10-8-11-16-31)24-38(28(3)4)42(37)39-25-40(45(7)26-30(39)6)41-29(5)21-22-36-35-20-14-19-34(43(35)46-44(36)41)32-17-12-9-13-18-32/h8-28H,1-7H3/q+1/i6D3
• InChIKey: HYJCRTCCZAOHHC-UNLAWSRZSA-N
• XLogP: 11.94
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.84
LogP ≤ 5	11.94
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 1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium (CID 171723861) is 1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium.

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

The canonical SMILES for 1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccccc4)cccc23)cc1-c1c(C(C)C)cc(-c2ccccc2)cc1C(C)C.

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

The InChIKey is HYJCRTCCZAOHHC-UNLAWSRZSA-N. The full InChI is InChI=1S/C44H42NO/c1-27(2)37-23-33(31-15-10-8-11-16-31)24-38(28(3)4)42(37)39-25-40(45(7)26-30(39)6)41-29(5)21-22-36-35-20-14-19-34(43(35)46-44(36)41)32-17-12-9-13-18-32/h8-28H,1-7H3/q+1/i6D3.

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

1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 603.84 g/mol, XLogP of 11.94, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 171723861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).