2-(2,6-diphenylphenyl)-4-methyl-3-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-phenyl-1,3,2-benzodiazaborole

C39H35BN3+ — CID 166043800

About 2-(2,6-diphenylphenyl)-4-methyl-3-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-phenyl-1,3,2-benzodiazaborole

2-(2,6-diphenylphenyl)-4-methyl-3-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-phenyl-1,3,2-benzodiazaborole (PubChem CID 166043800) has the molecular formula C39H35BN3+ and a molecular weight of 562.58 g/mol. Its IUPAC name is 2-(2,6-diphenylphenyl)-4-methyl-3-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-phenyl-1,3,2-benzodiazaborole.

Molecular Properties

• Compound Name: 2-(2,6-diphenylphenyl)-4-methyl-3-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-phenyl-1,3,2-benzodiazaborole
• PubChem CID: 166043800
• Molecular Formula: C39H35BN3+
• Molecular Weight: 562.58 g/mol
• Exact Mass: 562.33
• IUPAC Name: 2-(2,6-diphenylphenyl)-4-methyl-3-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-phenyl-1,3,2-benzodiazaborole
• SMILES: [2H]C([2H])([2H])c1cc(N2B(c3c(-c4ccccc4)cccc3-c3ccccc3)N(c3ccccc3)c3cccc(C)c32)[n+](C)cc1C([2H])([2H])[2H]
• InChI: InChI=1S/C39H35BN3/c1-28-16-14-25-36-39(28)43(37-26-29(2)30(3)27-41(37)4)40(42(36)33-21-12-7-13-22-33)38-34(31-17-8-5-9-18-31)23-15-24-35(38)32-19-10-6-11-20-32/h5-27H,1-4H3/q+1/i2D3,3D3
• InChIKey: HCVCNDYFPBBJTF-XERRXZQWSA-N
• XLogP: 8.46
• TPSA: 10.36 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.58
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-(2,6-diphenylphenyl)-4-methyl-3-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-phenyl-1,3,2-benzodiazaborole?

The IUPAC name of 2-(2,6-diphenylphenyl)-4-methyl-3-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-phenyl-1,3,2-benzodiazaborole (CID 166043800) is 2-(2,6-diphenylphenyl)-4-methyl-3-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-phenyl-1,3,2-benzodiazaborole.

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

The canonical SMILES for 2-(2,6-diphenylphenyl)-4-methyl-3-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-phenyl-1,3,2-benzodiazaborole is [2H]C([2H])([2H])c1cc(N2B(c3c(-c4ccccc4)cccc3-c3ccccc3)N(c3ccccc3)c3cccc(C)c32)[n+](C)cc1C([2H])([2H])[2H].

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

The InChIKey is HCVCNDYFPBBJTF-XERRXZQWSA-N. The full InChI is InChI=1S/C39H35BN3/c1-28-16-14-25-36-39(28)43(37-26-29(2)30(3)27-41(37)4)40(42(36)33-21-12-7-13-22-33)38-34(31-17-8-5-9-18-31)23-15-24-35(38)32-19-10-6-11-20-32/h5-27H,1-4H3/q+1/i2D3,3D3.

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

2-(2,6-diphenylphenyl)-4-methyl-3-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-phenyl-1,3,2-benzodiazaborole has a molecular weight of 562.58 g/mol, XLogP of 8.46, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-diphenylphenyl)-4-methyl-3-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-phenyl-1,3,2-benzodiazaborole is sourced from PubChem (CID 166043800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).