[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-4-yl]-methyl-diphenylsilane

C36H35NOSi — CID 172542664

About [6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-4-yl]-methyl-diphenylsilane

[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-4-yl]-methyl-diphenylsilane (PubChem CID 172542664) has the molecular formula C36H35NOSi and a molecular weight of 530.80 g/mol. Its IUPAC name is [6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-4-yl]-methyl-diphenylsilane.

Molecular Properties

• Compound Name: [6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-4-yl]-methyl-diphenylsilane
• PubChem CID: 172542664
• Molecular Formula: C36H35NOSi
• Molecular Weight: 530.80 g/mol
• Exact Mass: 530.28
• IUPAC Name: [6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-4-yl]-methyl-diphenylsilane
• SMILES: [2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c([Si](C)(c4ccccc4)c4ccccc4)cccc23)cc1C([2H])([2H])C(C)(C)C
• InChI: InChI=1S/C36H35NOSi/c1-25-24-37-32(22-26(25)23-36(2,3)4)31-20-12-18-29-30-19-13-21-33(35(30)38-34(29)31)39(5,27-14-8-6-9-15-27)28-16-10-7-11-17-28/h6-22,24H,23H2,1-5H3/i1D3,23D2
• InChIKey: ZTALHKHJVSURKV-ZUMJPWLISA-N
• XLogP: 7.65
• TPSA: 26.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.80
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-4-yl]-methyl-diphenylsilane?

The IUPAC name of [6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-4-yl]-methyl-diphenylsilane (CID 172542664) is [6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-4-yl]-methyl-diphenylsilane.

What is the SMILES notation for [6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-4-yl]-methyl-diphenylsilane?

The canonical SMILES for [6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-4-yl]-methyl-diphenylsilane is [2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c([Si](C)(c4ccccc4)c4ccccc4)cccc23)cc1C([2H])([2H])C(C)(C)C.

What is the InChIKey of [6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-4-yl]-methyl-diphenylsilane?

The InChIKey is ZTALHKHJVSURKV-ZUMJPWLISA-N. The full InChI is InChI=1S/C36H35NOSi/c1-25-24-37-32(22-26(25)23-36(2,3)4)31-20-12-18-29-30-19-13-21-33(35(30)38-34(29)31)39(5,27-14-8-6-9-15-27)28-16-10-7-11-17-28/h6-22,24H,23H2,1-5H3/i1D3,23D2.

What are the key properties of [6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-4-yl]-methyl-diphenylsilane?

[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-4-yl]-methyl-diphenylsilane has a molecular weight of 530.80 g/mol, XLogP of 7.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-4-yl]-methyl-diphenylsilane is sourced from PubChem (CID 172542664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).