[3-[2-[5-(4-tert-butylphenyl)-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-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

C80H66N4OSi — CID 171426627

About [3-[2-[5-(4-tert-butylphenyl)-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-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-[5-(4-tert-butylphenyl)-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-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 171426627) has the molecular formula C80H66N4OSi and a molecular weight of 1151.67 g/mol. Its IUPAC name is [3-[2-[5-(4-tert-butylphenyl)-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-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-[5-(4-tert-butylphenyl)-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-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: 171426627
• Molecular Formula: C80H66N4OSi
• Molecular Weight: 1151.67 g/mol
• Exact Mass: 1150.65
• IUPAC Name: [3-[2-[5-(4-tert-butylphenyl)-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-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(-c4ccc(C(C)(C)C)cc4)ccc32)c([2H])c1[2H]
• InChI: InChI=1S/C80H66N4OSi/c1-79(2,3)60-43-40-56(41-44-60)58-42-47-74-76(51-58)82(62-27-22-28-63(53-62)85-64-45-46-72-71-36-19-20-39-73(71)84(75(72)54-64)77-52-61(48-49-81-77)80(4,5)6)55-83(74)78-69(57-24-11-7-12-25-57)37-23-38-70(78)59-26-21-35-68(50-59)86(65-29-13-8-14-30-65,66-31-15-9-16-32-66)67-33-17-10-18-34-67/h7-54H,1-6H3/i7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,21D,24D,25D,26D,29D,30D,31D,32D,33D,34D,35D,50D
• InChIKey: HJUONMDSELGCAP-WWKXOYSJSA-N
• XLogP: 16.97
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1151.67
LogP ≤ 5	16.97
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-[5-(4-tert-butylphenyl)-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-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-[5-(4-tert-butylphenyl)-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-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 171426627) is [3-[2-[5-(4-tert-butylphenyl)-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-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-[5-(4-tert-butylphenyl)-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-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-[5-(4-tert-butylphenyl)-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-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(-c4ccc(C(C)(C)C)cc4)ccc32)c([2H])c1[2H].

What is the InChIKey of [3-[2-[5-(4-tert-butylphenyl)-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-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 HJUONMDSELGCAP-WWKXOYSJSA-N. The full InChI is InChI=1S/C80H66N4OSi/c1-79(2,3)60-43-40-56(41-44-60)58-42-47-74-76(51-58)82(62-27-22-28-63(53-62)85-64-45-46-72-71-36-19-20-39-73(71)84(75(72)54-64)77-52-61(48-49-81-77)80(4,5)6)55-83(74)78-69(57-24-11-7-12-25-57)37-23-38-70(78)59-26-21-35-68(50-59)86(65-29-13-8-14-30-65,66-31-15-9-16-32-66)67-33-17-10-18-34-67/h7-54H,1-6H3/i7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,21D,24D,25D,26D,29D,30D,31D,32D,33D,34D,35D,50D.

What are the key properties of [3-[2-[5-(4-tert-butylphenyl)-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-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-[5-(4-tert-butylphenyl)-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-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 1151.67 g/mol, XLogP of 16.97, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[5-(4-tert-butylphenyl)-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-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 171426627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).