6-[4-[4-[dideuterio-(1,1-dimethylsilolan-2-yl)methyl]-2-propan-2-ylphenyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyldibenzofuran-3-carbonitrile

C41H40N2OSi — CID 176802691

About 6-[4-[4-[dideuterio-(1,1-dimethylsilolan-2-yl)methyl]-2-propan-2-ylphenyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyldibenzofuran-3-carbonitrile

6-[4-[4-[dideuterio-(1,1-dimethylsilolan-2-yl)methyl]-2-propan-2-ylphenyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyldibenzofuran-3-carbonitrile (PubChem CID 176802691) has the molecular formula C41H40N2OSi and a molecular weight of 609.90 g/mol. Its IUPAC name is 6-[4-[4-[dideuterio-(1,1-dimethylsilolan-2-yl)methyl]-2-propan-2-ylphenyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyldibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[4-[dideuterio-(1,1-dimethylsilolan-2-yl)methyl]-2-propan-2-ylphenyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyldibenzofuran-3-carbonitrile
• PubChem CID: 176802691
• Molecular Formula: C41H40N2OSi
• Molecular Weight: 609.90 g/mol
• Exact Mass: 609.32
• IUPAC Name: 6-[4-[4-[dideuterio-(1,1-dimethylsilolan-2-yl)methyl]-2-propan-2-ylphenyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyldibenzofuran-3-carbonitrile
• SMILES: [2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c(-c4ccccc4)c(C#N)ccc23)cc1-c1ccc(C([2H])([2H])C2CCC[Si]2(C)C)cc1C(C)C
• InChI: InChI=1S/C41H40N2OSi/c1-26(2)36-22-28(21-31-13-10-20-45(31,4)5)16-18-32(36)37-23-38(43-25-27(37)3)35-15-9-14-33-34-19-17-30(24-42)39(41(34)44-40(33)35)29-11-7-6-8-12-29/h6-9,11-12,14-19,22-23,25-26,31H,10,13,20-21H2,1-5H3/i3D3,21D2
• InChIKey: QGZRKOPVXICZOS-JFQCXSHESA-N
• XLogP: 11.70
• TPSA: 49.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.90
LogP ≤ 5	11.70
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 6-[4-[4-[dideuterio-(1,1-dimethylsilolan-2-yl)methyl]-2-propan-2-ylphenyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyldibenzofuran-3-carbonitrile?

The IUPAC name of 6-[4-[4-[dideuterio-(1,1-dimethylsilolan-2-yl)methyl]-2-propan-2-ylphenyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyldibenzofuran-3-carbonitrile (CID 176802691) is 6-[4-[4-[dideuterio-(1,1-dimethylsilolan-2-yl)methyl]-2-propan-2-ylphenyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyldibenzofuran-3-carbonitrile.

What is the SMILES notation for 6-[4-[4-[dideuterio-(1,1-dimethylsilolan-2-yl)methyl]-2-propan-2-ylphenyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyldibenzofuran-3-carbonitrile?

The canonical SMILES for 6-[4-[4-[dideuterio-(1,1-dimethylsilolan-2-yl)methyl]-2-propan-2-ylphenyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyldibenzofuran-3-carbonitrile is [2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c(-c4ccccc4)c(C#N)ccc23)cc1-c1ccc(C([2H])([2H])C2CCC[Si]2(C)C)cc1C(C)C.

What is the InChIKey of 6-[4-[4-[dideuterio-(1,1-dimethylsilolan-2-yl)methyl]-2-propan-2-ylphenyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyldibenzofuran-3-carbonitrile?

The InChIKey is QGZRKOPVXICZOS-JFQCXSHESA-N. The full InChI is InChI=1S/C41H40N2OSi/c1-26(2)36-22-28(21-31-13-10-20-45(31,4)5)16-18-32(36)37-23-38(43-25-27(37)3)35-15-9-14-33-34-19-17-30(24-42)39(41(34)44-40(33)35)29-11-7-6-8-12-29/h6-9,11-12,14-19,22-23,25-26,31H,10,13,20-21H2,1-5H3/i3D3,21D2.

What are the key properties of 6-[4-[4-[dideuterio-(1,1-dimethylsilolan-2-yl)methyl]-2-propan-2-ylphenyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyldibenzofuran-3-carbonitrile?

6-[4-[4-[dideuterio-(1,1-dimethylsilolan-2-yl)methyl]-2-propan-2-ylphenyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyldibenzofuran-3-carbonitrile has a molecular weight of 609.90 g/mol, XLogP of 11.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[dideuterio-(1,1-dimethylsilolan-2-yl)methyl]-2-propan-2-ylphenyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyldibenzofuran-3-carbonitrile is sourced from PubChem (CID 176802691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).