4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[3-methyl-5-[2-methyl-4-phenyl-6-(trideuteriomethyl)phenyl]-10-[4-phenyl-2,6-bis(trideuteriomethyl)phenyl]boranthren-2-yl]pyridin-1-ium

C52H52B2N+ — CID 158895463

About 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[3-methyl-5-[2-methyl-4-phenyl-6-(trideuteriomethyl)phenyl]-10-[4-phenyl-2,6-bis(trideuteriomethyl)phenyl]boranthren-2-yl]pyridin-1-ium

4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[3-methyl-5-[2-methyl-4-phenyl-6-(trideuteriomethyl)phenyl]-10-[4-phenyl-2,6-bis(trideuteriomethyl)phenyl]boranthren-2-yl]pyridin-1-ium (PubChem CID 158895463) has the molecular formula C52H52B2N+ and a molecular weight of 723.69 g/mol. Its IUPAC name is 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[3-methyl-5-[2-methyl-4-phenyl-6-(trideuteriomethyl)phenyl]-10-[4-phenyl-2,6-bis(trideuteriomethyl)phenyl]boranthren-2-yl]pyridin-1-ium.

Molecular Properties

• Compound Name: 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[3-methyl-5-[2-methyl-4-phenyl-6-(trideuteriomethyl)phenyl]-10-[4-phenyl-2,6-bis(trideuteriomethyl)phenyl]boranthren-2-yl]pyridin-1-ium
• PubChem CID: 158895463
• Molecular Formula: C52H52B2N+
• Molecular Weight: 723.69 g/mol
• Exact Mass: 723.50
• IUPAC Name: 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[3-methyl-5-[2-methyl-4-phenyl-6-(trideuteriomethyl)phenyl]-10-[4-phenyl-2,6-bis(trideuteriomethyl)phenyl]boranthren-2-yl]pyridin-1-ium
• SMILES: [2H]C([2H])([2H])c1cc(-c2ccccc2)cc(C)c1B1c2ccccc2B(c2c(C([2H])([2H])[2H])cc(-c3ccccc3)cc2C([2H])([2H])[2H])c2cc(-c3cc(C([2H])([2H])C(C)(C)C)cc[n+]3C)c(C)cc21
• InChI: InChI=1S/C52H52B2N/c1-34-30-47-48(32-44(34)49-31-39(24-25-55(49)9)33-52(6,7)8)54(51-37(4)28-43(29-38(51)5)41-20-14-11-15-21-41)46-23-17-16-22-45(46)53(47)50-35(2)26-42(27-36(50)3)40-18-12-10-13-19-40/h10-32H,33H2,1-9H3/q+1/i2D3,4D3,5D3,33D2
• InChIKey: XNPGCQJOWJCTOY-YXFMQPPNSA-N
• XLogP: 7.99
• TPSA: 3.88 Ų
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.69
LogP ≤ 5	7.99
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 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[3-methyl-5-[2-methyl-4-phenyl-6-(trideuteriomethyl)phenyl]-10-[4-phenyl-2,6-bis(trideuteriomethyl)phenyl]boranthren-2-yl]pyridin-1-ium?

The IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[3-methyl-5-[2-methyl-4-phenyl-6-(trideuteriomethyl)phenyl]-10-[4-phenyl-2,6-bis(trideuteriomethyl)phenyl]boranthren-2-yl]pyridin-1-ium (CID 158895463) is 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[3-methyl-5-[2-methyl-4-phenyl-6-(trideuteriomethyl)phenyl]-10-[4-phenyl-2,6-bis(trideuteriomethyl)phenyl]boranthren-2-yl]pyridin-1-ium.

What is the SMILES notation for 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[3-methyl-5-[2-methyl-4-phenyl-6-(trideuteriomethyl)phenyl]-10-[4-phenyl-2,6-bis(trideuteriomethyl)phenyl]boranthren-2-yl]pyridin-1-ium?

The canonical SMILES for 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[3-methyl-5-[2-methyl-4-phenyl-6-(trideuteriomethyl)phenyl]-10-[4-phenyl-2,6-bis(trideuteriomethyl)phenyl]boranthren-2-yl]pyridin-1-ium is [2H]C([2H])([2H])c1cc(-c2ccccc2)cc(C)c1B1c2ccccc2B(c2c(C([2H])([2H])[2H])cc(-c3ccccc3)cc2C([2H])([2H])[2H])c2cc(-c3cc(C([2H])([2H])C(C)(C)C)cc[n+]3C)c(C)cc21.

What is the InChIKey of 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[3-methyl-5-[2-methyl-4-phenyl-6-(trideuteriomethyl)phenyl]-10-[4-phenyl-2,6-bis(trideuteriomethyl)phenyl]boranthren-2-yl]pyridin-1-ium?

The InChIKey is XNPGCQJOWJCTOY-YXFMQPPNSA-N. The full InChI is InChI=1S/C52H52B2N/c1-34-30-47-48(32-44(34)49-31-39(24-25-55(49)9)33-52(6,7)8)54(51-37(4)28-43(29-38(51)5)41-20-14-11-15-21-41)46-23-17-16-22-45(46)53(47)50-35(2)26-42(27-36(50)3)40-18-12-10-13-19-40/h10-32H,33H2,1-9H3/q+1/i2D3,4D3,5D3,33D2.

What are the key properties of 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[3-methyl-5-[2-methyl-4-phenyl-6-(trideuteriomethyl)phenyl]-10-[4-phenyl-2,6-bis(trideuteriomethyl)phenyl]boranthren-2-yl]pyridin-1-ium?

4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[3-methyl-5-[2-methyl-4-phenyl-6-(trideuteriomethyl)phenyl]-10-[4-phenyl-2,6-bis(trideuteriomethyl)phenyl]boranthren-2-yl]pyridin-1-ium has a molecular weight of 723.69 g/mol, XLogP of 7.99, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[3-methyl-5-[2-methyl-4-phenyl-6-(trideuteriomethyl)phenyl]-10-[4-phenyl-2,6-bis(trideuteriomethyl)phenyl]boranthren-2-yl]pyridin-1-ium is sourced from PubChem (CID 158895463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).