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

C37H36NO+ — CID 169301286

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

4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium (PubChem CID 169301286) has the molecular formula C37H36NO+ and a molecular weight of 515.73 g/mol. Its IUPAC name is 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium
• PubChem CID: 169301286
• Molecular Formula: C37H36NO+
• Molecular Weight: 515.73 g/mol
• Exact Mass: 515.31
• IUPAC Name: 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium
• SMILES: [2H]C([2H])([2H])c1cc(C([2H])([2H])C(C)(C)C)ccc1-c1cc[n+](C)c(-c2c(C)ccc3c2oc2cc(-c4ccccc4)ccc23)c1
• InChI: InChI=1S/C37H36NO/c1-24-12-15-32-31-17-14-28(27-10-8-7-9-11-27)22-34(31)39-36(32)35(24)33-21-29(18-19-38(33)6)30-16-13-26(20-25(30)2)23-37(3,4)5/h7-22H,23H2,1-6H3/q+1/i2D3,23D2
• InChIKey: BMGYXPCLTPPLIU-IXMWRBQYSA-N
• XLogP: 9.62
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.73
LogP ≤ 5	9.62
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-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium?

The IUPAC name of 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium (CID 169301286) is 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium.

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

The canonical SMILES for 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium is [2H]C([2H])([2H])c1cc(C([2H])([2H])C(C)(C)C)ccc1-c1cc[n+](C)c(-c2c(C)ccc3c2oc2cc(-c4ccccc4)ccc23)c1.

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

The InChIKey is BMGYXPCLTPPLIU-IXMWRBQYSA-N. The full InChI is InChI=1S/C37H36NO/c1-24-12-15-32-31-17-14-28(27-10-8-7-9-11-27)22-34(31)39-36(32)35(24)33-21-29(18-19-38(33)6)30-16-13-26(20-25(30)2)23-37(3,4)5/h7-22H,23H2,1-6H3/q+1/i2D3,23D2.

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

4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium has a molecular weight of 515.73 g/mol, XLogP of 9.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium is sourced from PubChem (CID 169301286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).