[3-[2-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane

C84H74N4OSi — CID 171426891

About [3-[2-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane

[3-[2-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (PubChem CID 171426891) has the molecular formula C84H74N4OSi and a molecular weight of 1207.78 g/mol. Its IUPAC name is [3-[2-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane.

Molecular Properties

• Compound Name: [3-[2-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
• PubChem CID: 171426891
• Molecular Formula: C84H74N4OSi
• Molecular Weight: 1207.78 g/mol
• Exact Mass: 1206.71
• IUPAC Name: [3-[2-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([Si](c4c([2H])c([2H])c([2H])c([2H])c4[2H])(c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc32)c([2H])c1[2H]
• InChI: InChI=1S/C84H74N4OSi/c1-82(2,3)62-47-48-85-80(54-62)88-76-42-23-22-39-74(76)75-45-44-67(56-78(75)88)89-66-31-25-30-65(55-66)86-57-87(77-46-43-59(52-79(77)86)61-49-63(83(4,5)6)53-64(50-61)84(7,8)9)81-72(58-27-14-10-15-28-58)40-26-41-73(81)60-29-24-38-71(51-60)90(68-32-16-11-17-33-68,69-34-18-12-19-35-69)70-36-20-13-21-37-70/h10-56H,1-9H3/i10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,24D,27D,28D,29D,32D,33D,34D,35D,36D,37D,38D,51D
• InChIKey: BVXVEPFITVZCRN-IGIFUVITSA-N
• XLogP: 18.26
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1207.78
LogP ≤ 5	18.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

The IUPAC name of [3-[2-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (CID 171426891) is [3-[2-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane.

What is the SMILES notation for [3-[2-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

The canonical SMILES for [3-[2-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([Si](c4c([2H])c([2H])c([2H])c([2H])c4[2H])(c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc32)c([2H])c1[2H].

What is the InChIKey of [3-[2-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

The InChIKey is BVXVEPFITVZCRN-IGIFUVITSA-N. The full InChI is InChI=1S/C84H74N4OSi/c1-82(2,3)62-47-48-85-80(54-62)88-76-42-23-22-39-74(76)75-45-44-67(56-78(75)88)89-66-31-25-30-65(55-66)86-57-87(77-46-43-59(52-79(77)86)61-49-63(83(4,5)6)53-64(50-61)84(7,8)9)81-72(58-27-14-10-15-28-58)40-26-41-73(81)60-29-24-38-71(51-60)90(68-32-16-11-17-33-68,69-34-18-12-19-35-69)70-36-20-13-21-37-70/h10-56H,1-9H3/i10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,24D,27D,28D,29D,32D,33D,34D,35D,36D,37D,38D,51D.

What are the key properties of [3-[2-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

[3-[2-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane has a molecular weight of 1207.78 g/mol, XLogP of 18.26, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane is sourced from PubChem (CID 171426891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).