[3-deuterio-4-[2-phenanthro[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-pyridinyl]-5-(trideuteriomethyl)phenyl]-trimethylsilane

C36H31NOSi — CID 170546286

About [3-deuterio-4-[2-phenanthro[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-pyridinyl]-5-(trideuteriomethyl)phenyl]-trimethylsilane

[3-deuterio-4-[2-phenanthro[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-pyridinyl]-5-(trideuteriomethyl)phenyl]-trimethylsilane (PubChem CID 170546286) has the molecular formula C36H31NOSi and a molecular weight of 528.78 g/mol. Its IUPAC name is [3-deuterio-4-[2-phenanthro[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-pyridinyl]-5-(trideuteriomethyl)phenyl]-trimethylsilane.

Molecular Properties

• Compound Name: [3-deuterio-4-[2-phenanthro[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-pyridinyl]-5-(trideuteriomethyl)phenyl]-trimethylsilane
• PubChem CID: 170546286
• Molecular Formula: C36H31NOSi
• Molecular Weight: 528.78 g/mol
• Exact Mass: 528.26
• IUPAC Name: [3-deuterio-4-[2-phenanthro[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-pyridinyl]-5-(trideuteriomethyl)phenyl]-trimethylsilane
• SMILES: [2H]c1cc([Si](C)(C)C)cc(C([2H])([2H])[2H])c1-c1cc(-c2cccc3c2oc2c3ccc3c4ccccc4ccc32)ncc1C([2H])([2H])[2H]
• InChI: InChI=1S/C36H31NOSi/c1-22-19-25(39(3,4)5)14-16-26(22)33-20-34(37-21-23(33)2)32-12-8-11-29-31-18-17-28-27-10-7-6-9-24(27)13-15-30(28)35(31)38-36(29)32/h6-21H,1-5H3/i1D3,2D3,16D
• InChIKey: SOKZBEGFLSYBJF-JXVLEPIESA-N
• XLogP: 9.78
• TPSA: 26.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.78
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-deuterio-4-[2-phenanthro[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-pyridinyl]-5-(trideuteriomethyl)phenyl]-trimethylsilane?

The IUPAC name of [3-deuterio-4-[2-phenanthro[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-pyridinyl]-5-(trideuteriomethyl)phenyl]-trimethylsilane (CID 170546286) is [3-deuterio-4-[2-phenanthro[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-pyridinyl]-5-(trideuteriomethyl)phenyl]-trimethylsilane.

What is the SMILES notation for [3-deuterio-4-[2-phenanthro[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-pyridinyl]-5-(trideuteriomethyl)phenyl]-trimethylsilane?

The canonical SMILES for [3-deuterio-4-[2-phenanthro[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-pyridinyl]-5-(trideuteriomethyl)phenyl]-trimethylsilane is [2H]c1cc([Si](C)(C)C)cc(C([2H])([2H])[2H])c1-c1cc(-c2cccc3c2oc2c3ccc3c4ccccc4ccc32)ncc1C([2H])([2H])[2H].

What is the InChIKey of [3-deuterio-4-[2-phenanthro[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-pyridinyl]-5-(trideuteriomethyl)phenyl]-trimethylsilane?

The InChIKey is SOKZBEGFLSYBJF-JXVLEPIESA-N. The full InChI is InChI=1S/C36H31NOSi/c1-22-19-25(39(3,4)5)14-16-26(22)33-20-34(37-21-23(33)2)32-12-8-11-29-31-18-17-28-27-10-7-6-9-24(27)13-15-30(28)35(31)38-36(29)32/h6-21H,1-5H3/i1D3,2D3,16D.

What are the key properties of [3-deuterio-4-[2-phenanthro[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-pyridinyl]-5-(trideuteriomethyl)phenyl]-trimethylsilane?

[3-deuterio-4-[2-phenanthro[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-pyridinyl]-5-(trideuteriomethyl)phenyl]-trimethylsilane has a molecular weight of 528.78 g/mol, XLogP of 9.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [3-deuterio-4-[2-phenanthro[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-pyridinyl]-5-(trideuteriomethyl)phenyl]-trimethylsilane is sourced from PubChem (CID 170546286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).