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

C77H60N4OSi — CID 171427098

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

[3-[3-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-2-[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]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (PubChem CID 171427098) has the molecular formula C77H60N4OSi and a molecular weight of 1116.63 g/mol. Its IUPAC name is [3-[3-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-2-[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]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane.

Molecular Properties

• Compound Name: [3-[3-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-2-[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]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
• PubChem CID: 171427098
• Molecular Formula: C77H60N4OSi
• Molecular Weight: 1116.63 g/mol
• Exact Mass: 1115.65
• IUPAC Name: [3-[3-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-2-[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]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
• SMILES: [2H]c1c([2H])c([2H])c(-c2cnc(-n3c4ccccc4c4ccc(Oc5cccc(-n6[c-][n+](-c7c(-c8c([2H])c([2H])c([2H])c(C(C)(C)C)c8[2H])cccc7-c7c([2H])c([2H])c([2H])c([Si](c8c([2H])c([2H])c([2H])c([2H])c8[2H])(c8c([2H])c([2H])c([2H])c([2H])c8[2H])c8c([2H])c([2H])c([2H])c([2H])c8[2H])c7[2H])c7ccccc76)c5)cc43)cc2C([2H])([2H])[2H])c([2H])c1[2H]
• InChI: InChI=1S/C77H60N4OSi/c1-54-47-75(78-52-70(54)55-25-9-5-10-26-55)81-71-42-18-17-39-68(71)69-46-45-61(51-74(69)81)82-60-31-23-30-59(50-60)79-53-80(73-44-20-19-43-72(73)79)76-66(56-27-21-29-58(48-56)77(2,3)4)40-24-41-67(76)57-28-22-38-65(49-57)83(62-32-11-6-12-33-62,63-34-13-7-14-35-63)64-36-15-8-16-37-64/h5-52H,1-4H3/i1D3,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,21D,22D,25D,26D,27D,28D,29D,32D,33D,34D,35D,36D,37D,38D,48D,49D
• InChIKey: MFCBGDWIYVSGGM-URSMFNRNSA-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	1116.63
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-[3-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-2-[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]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

The IUPAC name of [3-[3-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-2-[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]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (CID 171427098) is [3-[3-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-2-[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]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane.

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

The canonical SMILES for [3-[3-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-2-[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]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane is [2H]c1c([2H])c([2H])c(-c2cnc(-n3c4ccccc4c4ccc(Oc5cccc(-n6[c-][n+](-c7c(-c8c([2H])c([2H])c([2H])c(C(C)(C)C)c8[2H])cccc7-c7c([2H])c([2H])c([2H])c([Si](c8c([2H])c([2H])c([2H])c([2H])c8[2H])(c8c([2H])c([2H])c([2H])c([2H])c8[2H])c8c([2H])c([2H])c([2H])c([2H])c8[2H])c7[2H])c7ccccc76)c5)cc43)cc2C([2H])([2H])[2H])c([2H])c1[2H].

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

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

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

[3-[3-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-2-[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]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane has a molecular weight of 1116.63 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-[3-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-2-[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]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane is sourced from PubChem (CID 171427098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).