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

C75H64N4OSi — CID 168764496

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

tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[3-(3,5-ditert-butylphenyl)-2-[3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]phenyl]silane (PubChem CID 168764496) has the molecular formula C75H64N4OSi and a molecular weight of 1087.58 g/mol. Its IUPAC name is tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[3-(3,5-ditert-butylphenyl)-2-[3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]phenyl]silane.

Molecular Properties

• Compound Name: tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[3-(3,5-ditert-butylphenyl)-2-[3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]phenyl]silane
• PubChem CID: 168764496
• Molecular Formula: C75H64N4OSi
• Molecular Weight: 1087.58 g/mol
• Exact Mass: 1086.62
• IUPAC Name: tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[3-(3,5-ditert-butylphenyl)-2-[3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]phenyl]silane
• SMILES: [2H]c1c([2H])c([2H])c([Si](c2c([2H])c([2H])c([2H])c([2H])c2[2H])(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c(-c3cccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3-[n+]3[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C([2H])([2H])[2H])ccn7)c6c5)c4)c4ccccc43)c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C75H64N4OSi/c1-52-42-43-76-72(44-52)79-68-37-18-17-34-66(68)67-41-40-59(50-71(67)79)80-58-26-22-25-57(49-58)77-51-78(70-39-20-19-38-69(70)77)73-64(35-23-36-65(73)54-45-55(74(2,3)4)48-56(46-54)75(5,6)7)53-24-21-33-63(47-53)81(60-27-11-8-12-28-60,61-29-13-9-14-30-61)62-31-15-10-16-32-62/h8-50H,1-7H3/i1D3,8D,9D,10D,11D,12D,13D,14D,15D,16D,21D,24D,27D,28D,29D,30D,31D,32D,33D,47D
• InChIKey: NKPZKTKURXIXLP-PEXVDZDESA-N
• XLogP: 15.61
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1087.58
LogP ≤ 5	15.61
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 tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[3-(3,5-ditert-butylphenyl)-2-[3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]phenyl]silane?

The IUPAC name of tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[3-(3,5-ditert-butylphenyl)-2-[3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]phenyl]silane (CID 168764496) is tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[3-(3,5-ditert-butylphenyl)-2-[3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]phenyl]silane.

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

The canonical SMILES for tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[3-(3,5-ditert-butylphenyl)-2-[3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]phenyl]silane is [2H]c1c([2H])c([2H])c([Si](c2c([2H])c([2H])c([2H])c([2H])c2[2H])(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c(-c3cccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3-[n+]3[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C([2H])([2H])[2H])ccn7)c6c5)c4)c4ccccc43)c2[2H])c([2H])c1[2H].

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

The InChIKey is NKPZKTKURXIXLP-PEXVDZDESA-N. The full InChI is InChI=1S/C75H64N4OSi/c1-52-42-43-76-72(44-52)79-68-37-18-17-34-66(68)67-41-40-59(50-71(67)79)80-58-26-22-25-57(49-58)77-51-78(70-39-20-19-38-69(70)77)73-64(35-23-36-65(73)54-45-55(74(2,3)4)48-56(46-54)75(5,6)7)53-24-21-33-63(47-53)81(60-27-11-8-12-28-60,61-29-13-9-14-30-61)62-31-15-10-16-32-62/h8-50H,1-7H3/i1D3,8D,9D,10D,11D,12D,13D,14D,15D,16D,21D,24D,27D,28D,29D,30D,31D,32D,33D,47D.

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

tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[3-(3,5-ditert-butylphenyl)-2-[3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]phenyl]silane has a molecular weight of 1087.58 g/mol, XLogP of 15.61, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[3-(3,5-ditert-butylphenyl)-2-[3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]phenyl]silane is sourced from PubChem (CID 168764496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).