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

C88H74N4OSi — CID 171427931

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

[2-[5-[2,6-bis(trideuteriomethyl)phenyl]-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-5-tert-butyl-3-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (PubChem CID 171427931) has the molecular formula C88H74N4OSi and a molecular weight of 1265.88 g/mol. Its IUPAC name is [2-[5-[2,6-bis(trideuteriomethyl)phenyl]-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-5-tert-butyl-3-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane.

Molecular Properties

• Compound Name: [2-[5-[2,6-bis(trideuteriomethyl)phenyl]-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-5-tert-butyl-3-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
• PubChem CID: 171427931
• Molecular Formula: C88H74N4OSi
• Molecular Weight: 1265.88 g/mol
• Exact Mass: 1264.78
• IUPAC Name: [2-[5-[2,6-bis(trideuteriomethyl)phenyl]-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-5-tert-butyl-3-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3cc(C(C)(C)C)cc([Si](c4c([2H])c([2H])c([2H])c([2H])c4[2H])(c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3-[n+]3[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5c(C([2H])([2H])[2H])cccc5C([2H])([2H])[2H])ccc43)c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C88H74N4OSi/c1-60-28-26-29-61(2)85(60)64-44-47-80-82(53-64)90(70-34-27-35-71(57-70)93-72-45-46-77-76-42-24-25-43-79(76)92(81(77)58-72)84-56-68(48-49-89-84)87(3,4)5)59-91(80)86-78(67-51-65(62-30-14-9-15-31-62)50-66(52-67)63-32-16-10-17-33-63)54-69(88(6,7)8)55-83(86)94(73-36-18-11-19-37-73,74-38-20-12-21-39-74)75-40-22-13-23-41-75/h9-58H,1-8H3/i1D3,2D3,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,30D,31D,32D,33D,36D,37D,38D,39D,40D,41D,50D,51D,52D
• InChIKey: CHMOQLLFWNRBQN-PSGNEOQMSA-N
• XLogP: 19.25
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1265.88
LogP ≤ 5	19.25
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 [2-[5-[2,6-bis(trideuteriomethyl)phenyl]-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-5-tert-butyl-3-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

The IUPAC name of [2-[5-[2,6-bis(trideuteriomethyl)phenyl]-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-5-tert-butyl-3-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (CID 171427931) is [2-[5-[2,6-bis(trideuteriomethyl)phenyl]-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-5-tert-butyl-3-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane.

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

The canonical SMILES for [2-[5-[2,6-bis(trideuteriomethyl)phenyl]-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-5-tert-butyl-3-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane is [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3cc(C(C)(C)C)cc([Si](c4c([2H])c([2H])c([2H])c([2H])c4[2H])(c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3-[n+]3[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5c(C([2H])([2H])[2H])cccc5C([2H])([2H])[2H])ccc43)c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H].

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

The InChIKey is CHMOQLLFWNRBQN-PSGNEOQMSA-N. The full InChI is InChI=1S/C88H74N4OSi/c1-60-28-26-29-61(2)85(60)64-44-47-80-82(53-64)90(70-34-27-35-71(57-70)93-72-45-46-77-76-42-24-25-43-79(76)92(81(77)58-72)84-56-68(48-49-89-84)87(3,4)5)59-91(80)86-78(67-51-65(62-30-14-9-15-31-62)50-66(52-67)63-32-16-10-17-33-63)54-69(88(6,7)8)55-83(86)94(73-36-18-11-19-37-73,74-38-20-12-21-39-74)75-40-22-13-23-41-75/h9-58H,1-8H3/i1D3,2D3,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,30D,31D,32D,33D,36D,37D,38D,39D,40D,41D,50D,51D,52D.

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

[2-[5-[2,6-bis(trideuteriomethyl)phenyl]-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-5-tert-butyl-3-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane has a molecular weight of 1265.88 g/mol, XLogP of 19.25, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-[2,6-bis(trideuteriomethyl)phenyl]-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-5-tert-butyl-3-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane is sourced from PubChem (CID 171427931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).