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

C83H65N4OSi+ — CID 171426510

About [3-[2-[5-(4-tert-butylphenyl)-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]benzimidazol-1-ium-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-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]benzimidazol-1-ium-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 171426510) has the molecular formula C83H65N4OSi+ and a molecular weight of 1194.74 g/mol. Its IUPAC name is [3-[2-[5-(4-tert-butylphenyl)-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]benzimidazol-1-ium-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-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]benzimidazol-1-ium-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: 171426510
• Molecular Formula: C83H65N4OSi+
• Molecular Weight: 1194.74 g/mol
• Exact Mass: 1193.69
• IUPAC Name: [3-[2-[5-(4-tert-butylphenyl)-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]benzimidazol-1-ium-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(-c2cnc(-n3c4ccccc4c4ccc(Oc5cccc(-n6c[n+](-c7c(-c8c([2H])c([2H])c([2H])c([2H])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])c7ccc(-c8ccc(C(C)(C)C)cc8)cc76)c5)cc43)cc2C([2H])([2H])[2H])c([2H])c1[2H]
• InChI: InChI=1S/C83H65N4OSi/c1-58-51-81(84-56-76(58)61-27-12-6-13-28-61)87-77-42-21-20-39-74(77)75-49-48-67(55-79(75)87)88-66-31-23-30-65(54-66)85-57-86(78-50-45-62(53-80(78)85)59-43-46-64(47-44-59)83(2,3)4)82-72(60-25-10-5-11-26-60)40-24-41-73(82)63-29-22-38-71(52-63)89(68-32-14-7-15-33-68,69-34-16-8-17-35-69)70-36-18-9-19-37-70/h5-57H,1-4H3/q+1/i1D3,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,22D,25D,26D,27D,28D,29D,32D,33D,34D,35D,36D,37D,38D,52D
• InChIKey: QJLMEJMTHRPNPZ-YFILFWLWSA-N
• XLogP: 17.84
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1194.74
LogP ≤ 5	17.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]benzimidazol-1-ium-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-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]benzimidazol-1-ium-1-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (CID 171426510) is [3-[2-[5-(4-tert-butylphenyl)-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]benzimidazol-1-ium-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-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]benzimidazol-1-ium-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-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]benzimidazol-1-ium-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(-c2cnc(-n3c4ccccc4c4ccc(Oc5cccc(-n6c[n+](-c7c(-c8c([2H])c([2H])c([2H])c([2H])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])c7ccc(-c8ccc(C(C)(C)C)cc8)cc76)c5)cc43)cc2C([2H])([2H])[2H])c([2H])c1[2H].

What is the InChIKey of [3-[2-[5-(4-tert-butylphenyl)-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]benzimidazol-1-ium-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 QJLMEJMTHRPNPZ-YFILFWLWSA-N. The full InChI is InChI=1S/C83H65N4OSi/c1-58-51-81(84-56-76(58)61-27-12-6-13-28-61)87-77-42-21-20-39-74(77)75-49-48-67(55-79(75)87)88-66-31-23-30-65(54-66)85-57-86(78-50-45-62(53-80(78)85)59-43-46-64(47-44-59)83(2,3)4)82-72(60-25-10-5-11-26-60)40-24-41-73(82)63-29-22-38-71(52-63)89(68-32-14-7-15-33-68,69-34-16-8-17-35-69)70-36-18-9-19-37-70/h5-57H,1-4H3/q+1/i1D3,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,22D,25D,26D,27D,28D,29D,32D,33D,34D,35D,36D,37D,38D,52D.

What are the key properties of [3-[2-[5-(4-tert-butylphenyl)-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]benzimidazol-1-ium-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-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]benzimidazol-1-ium-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 1194.74 g/mol, XLogP of 17.84, 14 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-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]benzimidazol-1-ium-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 171426510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).