4-deuterio-6-[4-[2-deuterio-4-(5-silaspiro[4.5]decan-8-yl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-3-carbonitrile

C35H34N2OSi — CID 176802734

About 4-deuterio-6-[4-[2-deuterio-4-(5-silaspiro[4.5]decan-8-yl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-3-carbonitrile

4-deuterio-6-[4-[2-deuterio-4-(5-silaspiro[4.5]decan-8-yl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-3-carbonitrile (PubChem CID 176802734) has the molecular formula C35H34N2OSi and a molecular weight of 534.80 g/mol. Its IUPAC name is 4-deuterio-6-[4-[2-deuterio-4-(5-silaspiro[4.5]decan-8-yl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 4-deuterio-6-[4-[2-deuterio-4-(5-silaspiro[4.5]decan-8-yl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-3-carbonitrile
• PubChem CID: 176802734
• Molecular Formula: C35H34N2OSi
• Molecular Weight: 534.80 g/mol
• Exact Mass: 534.29
• IUPAC Name: 4-deuterio-6-[4-[2-deuterio-4-(5-silaspiro[4.5]decan-8-yl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-3-carbonitrile
• SMILES: [2H]c1cc(C2CC[Si]3(CCCC3)CC2)cc(C([2H])([2H])[2H])c1-c1cc(-c2cccc3c2oc2c([2H])c(C#N)ccc23)ncc1C([2H])([2H])[2H]
• InChI: InChI=1S/C35H34N2OSi/c1-23-18-27(26-12-16-39(17-13-26)14-3-4-15-39)9-11-28(23)32-20-33(37-22-24(32)2)31-7-5-6-30-29-10-8-25(21-36)19-34(29)38-35(30)31/h5-11,18-20,22,26H,3-4,12-17H2,1-2H3/i1D3,2D3,11D,19D
• InChIKey: GKPMTOAXSXICOQ-QUOZUHKXSA-N
• XLogP: 9.92
• TPSA: 49.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.80
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-deuterio-6-[4-[2-deuterio-4-(5-silaspiro[4.5]decan-8-yl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-3-carbonitrile?

The IUPAC name of 4-deuterio-6-[4-[2-deuterio-4-(5-silaspiro[4.5]decan-8-yl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-3-carbonitrile (CID 176802734) is 4-deuterio-6-[4-[2-deuterio-4-(5-silaspiro[4.5]decan-8-yl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-3-carbonitrile.

What is the SMILES notation for 4-deuterio-6-[4-[2-deuterio-4-(5-silaspiro[4.5]decan-8-yl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-3-carbonitrile?

The canonical SMILES for 4-deuterio-6-[4-[2-deuterio-4-(5-silaspiro[4.5]decan-8-yl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-3-carbonitrile is [2H]c1cc(C2CC[Si]3(CCCC3)CC2)cc(C([2H])([2H])[2H])c1-c1cc(-c2cccc3c2oc2c([2H])c(C#N)ccc23)ncc1C([2H])([2H])[2H].

What is the InChIKey of 4-deuterio-6-[4-[2-deuterio-4-(5-silaspiro[4.5]decan-8-yl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-3-carbonitrile?

The InChIKey is GKPMTOAXSXICOQ-QUOZUHKXSA-N. The full InChI is InChI=1S/C35H34N2OSi/c1-23-18-27(26-12-16-39(17-13-26)14-3-4-15-39)9-11-28(23)32-20-33(37-22-24(32)2)31-7-5-6-30-29-10-8-25(21-36)19-34(29)38-35(30)31/h5-11,18-20,22,26H,3-4,12-17H2,1-2H3/i1D3,2D3,11D,19D.

What are the key properties of 4-deuterio-6-[4-[2-deuterio-4-(5-silaspiro[4.5]decan-8-yl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-3-carbonitrile?

4-deuterio-6-[4-[2-deuterio-4-(5-silaspiro[4.5]decan-8-yl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-3-carbonitrile has a molecular weight of 534.80 g/mol, XLogP of 9.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-deuterio-6-[4-[2-deuterio-4-(5-silaspiro[4.5]decan-8-yl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-3-carbonitrile is sourced from PubChem (CID 176802734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).