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

C77H60N4OSi — CID 171427428

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

[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[5-(2,3,4,5,6-pentadeuteriophenyl)-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (PubChem CID 171427428) has the molecular formula C77H60N4OSi and a molecular weight of 1118.64 g/mol. Its IUPAC name is [3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[5-(2,3,4,5,6-pentadeuteriophenyl)-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane.

Molecular Properties

• Compound Name: [3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[5-(2,3,4,5,6-pentadeuteriophenyl)-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
• PubChem CID: 171427428
• Molecular Formula: C77H60N4OSi
• Molecular Weight: 1118.64 g/mol
• Exact Mass: 1117.66
• IUPAC Name: [3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[5-(2,3,4,5,6-pentadeuteriophenyl)-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)c(-[n+]3[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C([2H])([2H])[2H])c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])cn7)c6c5)c4)c4cc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])ccc43)c([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)c([2H])c1[2H]
• InChI: InChI=1S/C77H60N4OSi/c1-54-46-75(78-52-68(54)57-30-15-7-16-31-57)81-70-41-24-23-40-66(70)67-44-43-62(51-72(67)81)82-61-33-25-32-60(50-61)79-53-80(71-45-42-58(48-73(71)79)55-26-11-5-12-27-55)76-69(77(2,3)4)47-59(56-28-13-6-14-29-56)49-74(76)83(63-34-17-8-18-35-63,64-36-19-9-20-37-64)65-38-21-10-22-39-65/h5-52H,1-4H3/i1D3,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,26D,27D,28D,29D,30D,31D,34D,35D,36D,37D,38D,39D
• InChIKey: NERRXYUJJVUUJI-BYCRYFHLSA-N
• XLogP: 15.98
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1118.64
LogP ≤ 5	15.98
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-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[5-(2,3,4,5,6-pentadeuteriophenyl)-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

The IUPAC name of [3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[5-(2,3,4,5,6-pentadeuteriophenyl)-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (CID 171427428) is [3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[5-(2,3,4,5,6-pentadeuteriophenyl)-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane.

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

The canonical SMILES for [3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[5-(2,3,4,5,6-pentadeuteriophenyl)-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane is [2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)c(-[n+]3[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C([2H])([2H])[2H])c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])cn7)c6c5)c4)c4cc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])ccc43)c([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)c([2H])c1[2H].

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

The InChIKey is NERRXYUJJVUUJI-BYCRYFHLSA-N. The full InChI is InChI=1S/C77H60N4OSi/c1-54-46-75(78-52-68(54)57-30-15-7-16-31-57)81-70-41-24-23-40-66(70)67-44-43-62(51-72(67)81)82-61-33-25-32-60(50-61)79-53-80(71-45-42-58(48-73(71)79)55-26-11-5-12-27-55)76-69(77(2,3)4)47-59(56-28-13-6-14-29-56)49-74(76)83(63-34-17-8-18-35-63,64-36-19-9-20-37-64)65-38-21-10-22-39-65/h5-52H,1-4H3/i1D3,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,26D,27D,28D,29D,30D,31D,34D,35D,36D,37D,38D,39D.

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

[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[5-(2,3,4,5,6-pentadeuteriophenyl)-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane has a molecular weight of 1118.64 g/mol, XLogP of 15.98, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[5-(2,3,4,5,6-pentadeuteriophenyl)-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane is sourced from PubChem (CID 171427428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).