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

C99H80N4OSi — CID 171426623

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

tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[1-[2-(3,5-ditert-butylphenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]phenyl]silane (PubChem CID 171426623) has the molecular formula C99H80N4OSi and a molecular weight of 1410.09 g/mol. Its IUPAC name is tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[1-[2-(3,5-ditert-butylphenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]phenyl]silane.

Molecular Properties

• Compound Name: tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[1-[2-(3,5-ditert-butylphenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]phenyl]silane
• PubChem CID: 171426623
• Molecular Formula: C99H80N4OSi
• Molecular Weight: 1410.09 g/mol
• Exact Mass: 1408.86
• IUPAC Name: tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[1-[2-(3,5-ditert-butylphenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]phenyl]silane
• SMILES: [2H]c1c([2H])c([2H])c(-c2cnc(-n3c4ccccc4c4ccc(Oc5cccc(-n6[c-][n+](-c7c(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cccc7-c7c([2H])c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])c([2H])c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])c7[2H])c7ccc(-c8c([2H])c([2H])c([2H])c([Si](c9c([2H])c([2H])c([2H])c([2H])c9[2H])(c9c([2H])c([2H])c([2H])c([2H])c9[2H])c9c([2H])c([2H])c([2H])c([2H])c9[2H])c8[2H])cc76)c5)cc43)cc2C([2H])([2H])[2H])c([2H])c1[2H]
• InChI: InChI=1S/C99H80N4OSi/c1-68-55-96(100-66-91(68)71-35-18-10-19-36-71)103-92-50-27-26-47-89(92)90-53-52-82(65-94(90)103)104-81-39-29-38-80(64-81)101-67-102(93-54-51-73(62-95(93)101)72-37-28-46-86(61-72)105(83-40-20-11-21-41-83,84-42-22-12-23-43-84)85-44-24-13-25-45-85)97-87(48-30-49-88(97)77-59-78(98(2,3)4)63-79(60-77)99(5,6)7)76-57-74(69-31-14-8-15-32-69)56-75(58-76)70-33-16-9-17-34-70/h8-66H,1-7H3/i1D3,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,28D,31D,32D,33D,34D,35D,36D,37D,40D,41D,42D,43D,44D,45D,46D,56D,57D,58D,61D
• InChIKey: HNRRULAMMJBSOF-DLODWPJJSA-N
• XLogP: 22.27
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1410.09
LogP ≤ 5	22.27
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-[1-[2-(3,5-ditert-butylphenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]phenyl]silane?

The IUPAC name of tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[1-[2-(3,5-ditert-butylphenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]phenyl]silane (CID 171426623) is tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[1-[2-(3,5-ditert-butylphenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]phenyl]silane.

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

The canonical SMILES for tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[1-[2-(3,5-ditert-butylphenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]phenyl]silane is [2H]c1c([2H])c([2H])c(-c2cnc(-n3c4ccccc4c4ccc(Oc5cccc(-n6[c-][n+](-c7c(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cccc7-c7c([2H])c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])c([2H])c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])c7[2H])c7ccc(-c8c([2H])c([2H])c([2H])c([Si](c9c([2H])c([2H])c([2H])c([2H])c9[2H])(c9c([2H])c([2H])c([2H])c([2H])c9[2H])c9c([2H])c([2H])c([2H])c([2H])c9[2H])c8[2H])cc76)c5)cc43)cc2C([2H])([2H])[2H])c([2H])c1[2H].

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

The InChIKey is HNRRULAMMJBSOF-DLODWPJJSA-N. The full InChI is InChI=1S/C99H80N4OSi/c1-68-55-96(100-66-91(68)71-35-18-10-19-36-71)103-92-50-27-26-47-89(92)90-53-52-82(65-94(90)103)104-81-39-29-38-80(64-81)101-67-102(93-54-51-73(62-95(93)101)72-37-28-46-86(61-72)105(83-40-20-11-21-41-83,84-42-22-12-23-43-84)85-44-24-13-25-45-85)97-87(48-30-49-88(97)77-59-78(98(2,3)4)63-79(60-77)99(5,6)7)76-57-74(69-31-14-8-15-32-69)56-75(58-76)70-33-16-9-17-34-70/h8-66H,1-7H3/i1D3,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,28D,31D,32D,33D,34D,35D,36D,37D,40D,41D,42D,43D,44D,45D,46D,56D,57D,58D,61D.

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

tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[1-[2-(3,5-ditert-butylphenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]phenyl]silane has a molecular weight of 1410.09 g/mol, XLogP of 22.27, 16 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-[1-[2-(3,5-ditert-butylphenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]phenyl]silane is sourced from PubChem (CID 171426623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).