4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium

C49H52NO+ — CID 171724036

About 4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium

4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 171724036) has the molecular formula C49H52NO+ and a molecular weight of 675.99 g/mol. Its IUPAC name is 4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 171724036
• Molecular Formula: C49H52NO+
• Molecular Weight: 675.99 g/mol
• Exact Mass: 675.44
• IUPAC Name: 4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium
• SMILES: [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2cc(-c4ccccc4)ccc23)cc1-c1c(C(C)C)cc(-c2ccc(C([2H])([2H])C(C)(C)C)cc2)cc1C(C)C
• InChI: InChI=1S/C49H52NO/c1-30(2)41-24-38(36-19-17-34(18-20-36)28-49(7,8)9)25-42(31(3)4)47(41)43-27-44(50(10)29-33(43)6)46-32(5)16-22-40-39-23-21-37(26-45(39)51-48(40)46)35-14-12-11-13-15-35/h11-27,29-31H,28H2,1-10H3/q+1/i6D3,28D2
• InChIKey: WJGIZTYVRNJCNR-NDHOYYJDSA-N
• XLogP: 13.53
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.99
LogP ≤ 5	13.53
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-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium (CID 171724036) is 4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium.

What is the SMILES notation for 4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium?

The canonical SMILES for 4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2cc(-c4ccccc4)ccc23)cc1-c1c(C(C)C)cc(-c2ccc(C([2H])([2H])C(C)(C)C)cc2)cc1C(C)C.

What is the InChIKey of 4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium?

The InChIKey is WJGIZTYVRNJCNR-NDHOYYJDSA-N. The full InChI is InChI=1S/C49H52NO/c1-30(2)41-24-38(36-19-17-34(18-20-36)28-49(7,8)9)25-42(31(3)4)47(41)43-27-44(50(10)29-33(43)6)46-32(5)16-22-40-39-23-21-37(26-45(39)51-48(40)46)35-14-12-11-13-15-35/h11-27,29-31H,28H2,1-10H3/q+1/i6D3,28D2.

What are the key properties of 4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium?

4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 675.99 g/mol, XLogP of 13.53, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 171724036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).