6-[4-(2-deuteriopropan-2-yl)-1-methyl-5-trimethylsilylpyridin-1-ium-2-yl]-4-[4-[ditert-butyl(methyl)silyl]phenyl]-7-methyldibenzofuran-3-carbonitrile

C41H53N2OSi2+ — CID 172542680

About 6-[4-(2-deuteriopropan-2-yl)-1-methyl-5-trimethylsilylpyridin-1-ium-2-yl]-4-[4-[ditert-butyl(methyl)silyl]phenyl]-7-methyldibenzofuran-3-carbonitrile

6-[4-(2-deuteriopropan-2-yl)-1-methyl-5-trimethylsilylpyridin-1-ium-2-yl]-4-[4-[ditert-butyl(methyl)silyl]phenyl]-7-methyldibenzofuran-3-carbonitrile (PubChem CID 172542680) has the molecular formula C41H53N2OSi2+ and a molecular weight of 647.07 g/mol. Its IUPAC name is 6-[4-(2-deuteriopropan-2-yl)-1-methyl-5-trimethylsilylpyridin-1-ium-2-yl]-4-[4-[ditert-butyl(methyl)silyl]phenyl]-7-methyldibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-(2-deuteriopropan-2-yl)-1-methyl-5-trimethylsilylpyridin-1-ium-2-yl]-4-[4-[ditert-butyl(methyl)silyl]phenyl]-7-methyldibenzofuran-3-carbonitrile
• PubChem CID: 172542680
• Molecular Formula: C41H53N2OSi2+
• Molecular Weight: 647.07 g/mol
• Exact Mass: 646.38
• IUPAC Name: 6-[4-(2-deuteriopropan-2-yl)-1-methyl-5-trimethylsilylpyridin-1-ium-2-yl]-4-[4-[ditert-butyl(methyl)silyl]phenyl]-7-methyldibenzofuran-3-carbonitrile
• SMILES: [2H]C(C)(C)c1cc(-c2c(C)ccc3c2oc2c(-c4ccc([Si](C)(C(C)(C)C)C(C)(C)C)cc4)c(C#N)ccc23)[n+](C)cc1[Si](C)(C)C
• InChI: InChI=1S/C41H53N2OSi2/c1-26(2)33-23-34(43(10)25-35(33)45(11,12)13)36-27(3)15-21-31-32-22-18-29(24-42)37(39(32)44-38(31)36)28-16-19-30(20-17-28)46(14,40(4,5)6)41(7,8)9/h15-23,25-26H,1-14H3/q+1/i26D
• InChIKey: IEOPFZOMKHOGFF-HKAOEGRMSA-N
• XLogP: 10.48
• TPSA: 40.81 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.07
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 6-[4-(2-deuteriopropan-2-yl)-1-methyl-5-trimethylsilylpyridin-1-ium-2-yl]-4-[4-[ditert-butyl(methyl)silyl]phenyl]-7-methyldibenzofuran-3-carbonitrile?

The IUPAC name of 6-[4-(2-deuteriopropan-2-yl)-1-methyl-5-trimethylsilylpyridin-1-ium-2-yl]-4-[4-[ditert-butyl(methyl)silyl]phenyl]-7-methyldibenzofuran-3-carbonitrile (CID 172542680) is 6-[4-(2-deuteriopropan-2-yl)-1-methyl-5-trimethylsilylpyridin-1-ium-2-yl]-4-[4-[ditert-butyl(methyl)silyl]phenyl]-7-methyldibenzofuran-3-carbonitrile.

What is the SMILES notation for 6-[4-(2-deuteriopropan-2-yl)-1-methyl-5-trimethylsilylpyridin-1-ium-2-yl]-4-[4-[ditert-butyl(methyl)silyl]phenyl]-7-methyldibenzofuran-3-carbonitrile?

The canonical SMILES for 6-[4-(2-deuteriopropan-2-yl)-1-methyl-5-trimethylsilylpyridin-1-ium-2-yl]-4-[4-[ditert-butyl(methyl)silyl]phenyl]-7-methyldibenzofuran-3-carbonitrile is [2H]C(C)(C)c1cc(-c2c(C)ccc3c2oc2c(-c4ccc([Si](C)(C(C)(C)C)C(C)(C)C)cc4)c(C#N)ccc23)[n+](C)cc1[Si](C)(C)C.

What is the InChIKey of 6-[4-(2-deuteriopropan-2-yl)-1-methyl-5-trimethylsilylpyridin-1-ium-2-yl]-4-[4-[ditert-butyl(methyl)silyl]phenyl]-7-methyldibenzofuran-3-carbonitrile?

The InChIKey is IEOPFZOMKHOGFF-HKAOEGRMSA-N. The full InChI is InChI=1S/C41H53N2OSi2/c1-26(2)33-23-34(43(10)25-35(33)45(11,12)13)36-27(3)15-21-31-32-22-18-29(24-42)37(39(32)44-38(31)36)28-16-19-30(20-17-28)46(14,40(4,5)6)41(7,8)9/h15-23,25-26H,1-14H3/q+1/i26D.

What are the key properties of 6-[4-(2-deuteriopropan-2-yl)-1-methyl-5-trimethylsilylpyridin-1-ium-2-yl]-4-[4-[ditert-butyl(methyl)silyl]phenyl]-7-methyldibenzofuran-3-carbonitrile?

6-[4-(2-deuteriopropan-2-yl)-1-methyl-5-trimethylsilylpyridin-1-ium-2-yl]-4-[4-[ditert-butyl(methyl)silyl]phenyl]-7-methyldibenzofuran-3-carbonitrile has a molecular weight of 647.07 g/mol, XLogP of 10.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(2-deuteriopropan-2-yl)-1-methyl-5-trimethylsilylpyridin-1-ium-2-yl]-4-[4-[ditert-butyl(methyl)silyl]phenyl]-7-methyldibenzofuran-3-carbonitrile is sourced from PubChem (CID 172542680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).