[3-[3-(3-tert-butylphenyl)-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]phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane

C84H74N4OSi — CID 171427222

About [3-[3-(3-tert-butylphenyl)-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]phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane

[3-[3-(3-tert-butylphenyl)-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]phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (PubChem CID 171427222) has the molecular formula C84H74N4OSi and a molecular weight of 1202.74 g/mol. Its IUPAC name is [3-[3-(3-tert-butylphenyl)-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]phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane.

Molecular Properties

• Compound Name: [3-[3-(3-tert-butylphenyl)-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]phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
• PubChem CID: 171427222
• Molecular Formula: C84H74N4OSi
• Molecular Weight: 1202.74 g/mol
• Exact Mass: 1201.68
• IUPAC Name: [3-[3-(3-tert-butylphenyl)-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]phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
• SMILES: [2H]c1c([2H])c([2H])c([Si](c2c([2H])c([2H])c([2H])c([2H])c2[2H])(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c(-c3cccc(-c4cccc(C(C)(C)C)c4)c3-[n+]3[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5ccc(C(C)(C)C)cc5)ccc43)c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C84H74N4OSi/c1-82(2,3)62-44-41-58(42-45-62)59-43-48-77-79(53-59)86(65-28-23-29-66(55-65)89-67-46-47-75-74-37-19-20-40-76(74)88(78(75)56-67)80-54-64(49-50-85-80)84(7,8)9)57-87(77)81-72(60-25-21-27-63(51-60)83(4,5)6)38-24-39-73(81)61-26-22-36-71(52-61)90(68-30-13-10-14-31-68,69-32-15-11-16-33-69)70-34-17-12-18-35-70/h10-56H,1-9H3/i10D,11D,12D,13D,14D,15D,16D,17D,18D,22D,26D,30D,31D,32D,33D,34D,35D,36D,52D
• InChIKey: KVJUCJOFRXFSIJ-WZXSVMQGSA-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	1202.74
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-[3-(3-tert-butylphenyl)-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]phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

The IUPAC name of [3-[3-(3-tert-butylphenyl)-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]phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (CID 171427222) is [3-[3-(3-tert-butylphenyl)-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]phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane.

What is the SMILES notation for [3-[3-(3-tert-butylphenyl)-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]phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

The canonical SMILES for [3-[3-(3-tert-butylphenyl)-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]phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane is [2H]c1c([2H])c([2H])c([Si](c2c([2H])c([2H])c([2H])c([2H])c2[2H])(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c(-c3cccc(-c4cccc(C(C)(C)C)c4)c3-[n+]3[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5ccc(C(C)(C)C)cc5)ccc43)c2[2H])c([2H])c1[2H].

What is the InChIKey of [3-[3-(3-tert-butylphenyl)-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]phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

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

What are the key properties of [3-[3-(3-tert-butylphenyl)-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]phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

[3-[3-(3-tert-butylphenyl)-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]phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane has a molecular weight of 1202.74 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-[3-(3-tert-butylphenyl)-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]phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane is sourced from PubChem (CID 171427222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).