[5-tert-butyl-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]-tris(2,3,4,5,6-pentadeuteriophenyl)silane

C78H70N4OSi — CID 171428362

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

[5-tert-butyl-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]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (PubChem CID 171428362) has the molecular formula C78H70N4OSi and a molecular weight of 1127.65 g/mol. Its IUPAC name is [5-tert-butyl-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]-tris(2,3,4,5,6-pentadeuteriophenyl)silane.

Molecular Properties

• Compound Name: [5-tert-butyl-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]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
• PubChem CID: 171428362
• Molecular Formula: C78H70N4OSi
• Molecular Weight: 1127.65 g/mol
• Exact Mass: 1126.66
• IUPAC Name: [5-tert-butyl-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]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)cc([Si](c3c([2H])c([2H])c([2H])c([2H])c3[2H])(c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([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/C78H70N4OSi/c1-76(2,3)57-40-37-54(38-41-57)56-39-44-70-72(47-56)80(60-27-24-28-61(51-60)83-62-42-43-67-66-35-22-23-36-69(66)82(71(67)52-62)74-50-58(45-46-79-74)77(4,5)6)53-81(70)75-68(55-25-14-10-15-26-55)48-59(78(7,8)9)49-73(75)84(63-29-16-11-17-30-63,64-31-18-12-19-32-64)65-33-20-13-21-34-65/h10-52H,1-9H3/i10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,25D,26D,29D,30D,31D,32D,33D,34D
• InChIKey: GOOYNMGBPDXEJZ-FHKXWTCKSA-N
• XLogP: 16.60
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1127.65
LogP ≤ 5	16.60
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 [5-tert-butyl-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]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

The IUPAC name of [5-tert-butyl-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]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (CID 171428362) is [5-tert-butyl-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]-tris(2,3,4,5,6-pentadeuteriophenyl)silane.

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

The canonical SMILES for [5-tert-butyl-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]-tris(2,3,4,5,6-pentadeuteriophenyl)silane is [2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)cc([Si](c3c([2H])c([2H])c([2H])c([2H])c3[2H])(c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([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 [5-tert-butyl-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]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

The InChIKey is GOOYNMGBPDXEJZ-FHKXWTCKSA-N. The full InChI is InChI=1S/C78H70N4OSi/c1-76(2,3)57-40-37-54(38-41-57)56-39-44-70-72(47-56)80(60-27-24-28-61(51-60)83-62-42-43-67-66-35-22-23-36-69(66)82(71(67)52-62)74-50-58(45-46-79-74)77(4,5)6)53-81(70)75-68(55-25-14-10-15-26-55)48-59(78(7,8)9)49-73(75)84(63-29-16-11-17-30-63,64-31-18-12-19-32-64)65-33-20-13-21-34-65/h10-52H,1-9H3/i10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,25D,26D,29D,30D,31D,32D,33D,34D.

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

[5-tert-butyl-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]-tris(2,3,4,5,6-pentadeuteriophenyl)silane has a molecular weight of 1127.65 g/mol, XLogP of 16.60, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-tert-butyl-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]-tris(2,3,4,5,6-pentadeuteriophenyl)silane is sourced from PubChem (CID 171428362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).