tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[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]-3-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-(2,3,4,5-tetradeuteriophenyl)phenyl]phenyl]phenyl]silane

C85H60N4OSi — CID 171426699

About tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[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]-3-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-(2,3,4,5-tetradeuteriophenyl)phenyl]phenyl]phenyl]silane

tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[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]-3-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-(2,3,4,5-tetradeuteriophenyl)phenyl]phenyl]phenyl]silane (PubChem CID 171426699) has the molecular formula C85H60N4OSi and a molecular weight of 1220.77 g/mol. Its IUPAC name is tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[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]-3-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-(2,3,4,5-tetradeuteriophenyl)phenyl]phenyl]phenyl]silane.

Molecular Properties

• Compound Name: tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[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]-3-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-(2,3,4,5-tetradeuteriophenyl)phenyl]phenyl]phenyl]silane
• PubChem CID: 171426699
• Molecular Formula: C85H60N4OSi
• Molecular Weight: 1220.77 g/mol
• Exact Mass: 1219.70
• IUPAC Name: tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[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]-3-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-(2,3,4,5-tetradeuteriophenyl)phenyl]phenyl]phenyl]silane
• SMILES: [2H]c1cc(-c2c([2H])c(-c3cccc(-c4c([2H])c([2H])c([2H])c([Si](c5c([2H])c([2H])c([2H])c([2H])c5[2H])(c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c5[2H])c4[2H])c3-[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)c4ccccc43)c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c([2H])c1[2H]
• InChI: InChI=1S/C85H60N4OSi/c1-60-51-84(86-58-79(60)63-31-12-4-13-32-63)89-80-46-21-20-43-77(80)78-50-49-70(57-83(78)89)90-69-35-25-34-68(56-69)87-59-88(82-48-23-22-47-81(82)87)85-75(44-26-45-76(85)67-53-65(61-27-8-2-9-28-61)52-66(54-67)62-29-10-3-11-30-62)64-33-24-42-74(55-64)91(71-36-14-5-15-37-71,72-38-16-6-17-39-72)73-40-18-7-19-41-73/h2-58H,1H3/i1D3,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,24D,27D,28D,29D,31D,32D,33D,36D,37D,38D,39D,40D,41D,42D,52D,53D,54D,55D
• InChIKey: UAWYFOYMYFPWLH-ZIIQGYFOSA-N
• XLogP: 18.01
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1220.77
LogP ≤ 5	18.01
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-[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]-3-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-(2,3,4,5-tetradeuteriophenyl)phenyl]phenyl]phenyl]silane?

The IUPAC name of tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[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]-3-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-(2,3,4,5-tetradeuteriophenyl)phenyl]phenyl]phenyl]silane (CID 171426699) is tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[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]-3-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-(2,3,4,5-tetradeuteriophenyl)phenyl]phenyl]phenyl]silane.

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

The canonical SMILES for tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[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]-3-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-(2,3,4,5-tetradeuteriophenyl)phenyl]phenyl]phenyl]silane is [2H]c1cc(-c2c([2H])c(-c3cccc(-c4c([2H])c([2H])c([2H])c([Si](c5c([2H])c([2H])c([2H])c([2H])c5[2H])(c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c5[2H])c4[2H])c3-[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)c4ccccc43)c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c([2H])c1[2H].

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

The InChIKey is UAWYFOYMYFPWLH-ZIIQGYFOSA-N. The full InChI is InChI=1S/C85H60N4OSi/c1-60-51-84(86-58-79(60)63-31-12-4-13-32-63)89-80-46-21-20-43-77(80)78-50-49-70(57-83(78)89)90-69-35-25-34-68(56-69)87-59-88(82-48-23-22-47-81(82)87)85-75(44-26-45-76(85)67-53-65(61-27-8-2-9-28-61)52-66(54-67)62-29-10-3-11-30-62)64-33-24-42-74(55-64)91(71-36-14-5-15-37-71,72-38-16-6-17-39-72)73-40-18-7-19-41-73/h2-58H,1H3/i1D3,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,24D,27D,28D,29D,31D,32D,33D,36D,37D,38D,39D,40D,41D,42D,52D,53D,54D,55D.

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

tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[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]-3-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-(2,3,4,5-tetradeuteriophenyl)phenyl]phenyl]phenyl]silane has a molecular weight of 1220.77 g/mol, XLogP of 18.01, 15 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-[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]-3-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-(2,3,4,5-tetradeuteriophenyl)phenyl]phenyl]phenyl]silane is sourced from PubChem (CID 171426699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).