2-[5,10-bis[2,6-bis(trideuteriomethyl)phenyl]-1-methylboranthren-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium

C40H44B2N+ — CID 153276261

About 2-[5,10-bis[2,6-bis(trideuteriomethyl)phenyl]-1-methylboranthren-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium

2-[5,10-bis[2,6-bis(trideuteriomethyl)phenyl]-1-methylboranthren-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium (PubChem CID 153276261) has the molecular formula C40H44B2N+ and a molecular weight of 574.51 g/mol. Its IUPAC name is 2-[5,10-bis[2,6-bis(trideuteriomethyl)phenyl]-1-methylboranthren-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[5,10-bis[2,6-bis(trideuteriomethyl)phenyl]-1-methylboranthren-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium
• PubChem CID: 153276261
• Molecular Formula: C40H44B2N+
• Molecular Weight: 574.51 g/mol
• Exact Mass: 574.45
• IUPAC Name: 2-[5,10-bis[2,6-bis(trideuteriomethyl)phenyl]-1-methylboranthren-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium
• SMILES: [2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1B1c2ccccc2B(c2c(C([2H])([2H])[2H])cccc2C([2H])([2H])[2H])c2c1ccc(-c1cc(C([2H])([2H])C(C)(C)C)cc[n+]1C)c2C
• InChI: InChI=1S/C40H44B2N/c1-26-14-12-15-27(2)37(26)41-33-18-10-11-19-34(33)42(38-28(3)16-13-17-29(38)4)39-30(5)32(20-21-35(39)41)36-24-31(22-23-43(36)9)25-40(6,7)8/h10-24H,25H2,1-9H3/q+1/i1D3,2D3,3D3,4D3,25D2
• InChIKey: QTRASMXFHIIDEW-VHXNKZLLSA-N
• XLogP: 4.65
• TPSA: 3.88 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.51
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5,10-bis[2,6-bis(trideuteriomethyl)phenyl]-1-methylboranthren-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium?

The IUPAC name of 2-[5,10-bis[2,6-bis(trideuteriomethyl)phenyl]-1-methylboranthren-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium (CID 153276261) is 2-[5,10-bis[2,6-bis(trideuteriomethyl)phenyl]-1-methylboranthren-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium.

What is the SMILES notation for 2-[5,10-bis[2,6-bis(trideuteriomethyl)phenyl]-1-methylboranthren-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium?

The canonical SMILES for 2-[5,10-bis[2,6-bis(trideuteriomethyl)phenyl]-1-methylboranthren-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium is [2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1B1c2ccccc2B(c2c(C([2H])([2H])[2H])cccc2C([2H])([2H])[2H])c2c1ccc(-c1cc(C([2H])([2H])C(C)(C)C)cc[n+]1C)c2C.

What is the InChIKey of 2-[5,10-bis[2,6-bis(trideuteriomethyl)phenyl]-1-methylboranthren-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium?

The InChIKey is QTRASMXFHIIDEW-VHXNKZLLSA-N. The full InChI is InChI=1S/C40H44B2N/c1-26-14-12-15-27(2)37(26)41-33-18-10-11-19-34(33)42(38-28(3)16-13-17-29(38)4)39-30(5)32(20-21-35(39)41)36-24-31(22-23-43(36)9)25-40(6,7)8/h10-24H,25H2,1-9H3/q+1/i1D3,2D3,3D3,4D3,25D2.

What are the key properties of 2-[5,10-bis[2,6-bis(trideuteriomethyl)phenyl]-1-methylboranthren-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium?

2-[5,10-bis[2,6-bis(trideuteriomethyl)phenyl]-1-methylboranthren-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium has a molecular weight of 574.51 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5,10-bis[2,6-bis(trideuteriomethyl)phenyl]-1-methylboranthren-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium is sourced from PubChem (CID 153276261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).