[2-[5-(3,5-ditert-butylphenyl)-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]-5-(2,3,4,5,6-pentadeuteriophenyl)-3-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane

C99H82N4OSi2 — CID 171428498

About [2-[5-(3,5-ditert-butylphenyl)-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]-5-(2,3,4,5,6-pentadeuteriophenyl)-3-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane

[2-[5-(3,5-ditert-butylphenyl)-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]-5-(2,3,4,5,6-pentadeuteriophenyl)-3-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (PubChem CID 171428498) has the molecular formula C99H82N4OSi2 and a molecular weight of 1443.21 g/mol. Its IUPAC name is [2-[5-(3,5-ditert-butylphenyl)-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]-5-(2,3,4,5,6-pentadeuteriophenyl)-3-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane.

Molecular Properties

• Compound Name: [2-[5-(3,5-ditert-butylphenyl)-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]-5-(2,3,4,5,6-pentadeuteriophenyl)-3-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
• PubChem CID: 171428498
• Molecular Formula: C99H82N4OSi2
• Molecular Weight: 1443.21 g/mol
• Exact Mass: 1441.87
• IUPAC Name: [2-[5-(3,5-ditert-butylphenyl)-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]-5-(2,3,4,5,6-pentadeuteriophenyl)-3-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc([Si](c3c([2H])c([2H])c([2H])c([2H])c3[2H])(c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c3[2H])c(-[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)c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc43)c([Si](c3c([2H])c([2H])c([2H])c([2H])c3[2H])(c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2)c([2H])c1[2H]
• InChI: InChI=1S/C99H82N4OSi2/c1-70-59-96(100-68-89(70)72-37-18-9-19-38-72)103-90-54-33-32-53-87(90)88-57-56-80(67-92(88)103)104-79-40-34-39-78(66-79)101-69-102(91-58-55-73(62-93(91)101)74-60-76(98(2,3)4)65-77(61-74)99(5,6)7)97-94(105(81-41-20-10-21-42-81,82-43-22-11-23-44-82)83-45-24-12-25-46-83)63-75(71-35-16-8-17-36-71)64-95(97)106(84-47-26-13-27-48-84,85-49-28-14-29-50-85)86-51-30-15-31-52-86/h8-68H,1-7H3/i1D3,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,35D,36D,37D,38D,41D,42D,43D,44D,45D,46D,47D,48D,49D,50D,51D,52D
• InChIKey: SYHXSTBFNFKGCN-CVIVKWHJSA-N
• XLogP: 18.65
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1443.21
LogP ≤ 5	18.65
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-(3,5-ditert-butylphenyl)-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]-5-(2,3,4,5,6-pentadeuteriophenyl)-3-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

The IUPAC name of [2-[5-(3,5-ditert-butylphenyl)-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]-5-(2,3,4,5,6-pentadeuteriophenyl)-3-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (CID 171428498) is [2-[5-(3,5-ditert-butylphenyl)-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]-5-(2,3,4,5,6-pentadeuteriophenyl)-3-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane.

What is the SMILES notation for [2-[5-(3,5-ditert-butylphenyl)-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]-5-(2,3,4,5,6-pentadeuteriophenyl)-3-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

The canonical SMILES for [2-[5-(3,5-ditert-butylphenyl)-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]-5-(2,3,4,5,6-pentadeuteriophenyl)-3-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane is [2H]c1c([2H])c([2H])c(-c2cc([Si](c3c([2H])c([2H])c([2H])c([2H])c3[2H])(c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c3[2H])c(-[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)c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc43)c([Si](c3c([2H])c([2H])c([2H])c([2H])c3[2H])(c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2)c([2H])c1[2H].

What is the InChIKey of [2-[5-(3,5-ditert-butylphenyl)-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]-5-(2,3,4,5,6-pentadeuteriophenyl)-3-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

The InChIKey is SYHXSTBFNFKGCN-CVIVKWHJSA-N. The full InChI is InChI=1S/C99H82N4OSi2/c1-70-59-96(100-68-89(70)72-37-18-9-19-38-72)103-90-54-33-32-53-87(90)88-57-56-80(67-92(88)103)104-79-40-34-39-78(66-79)101-69-102(91-58-55-73(62-93(91)101)74-60-76(98(2,3)4)65-77(61-74)99(5,6)7)97-94(105(81-41-20-10-21-42-81,82-43-22-11-23-44-82)83-45-24-12-25-46-83)63-75(71-35-16-8-17-36-71)64-95(97)106(84-47-26-13-27-48-84,85-49-28-14-29-50-85)86-51-30-15-31-52-86/h8-68H,1-7H3/i1D3,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,35D,36D,37D,38D,41D,42D,43D,44D,45D,46D,47D,48D,49D,50D,51D,52D.

What are the key properties of [2-[5-(3,5-ditert-butylphenyl)-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]-5-(2,3,4,5,6-pentadeuteriophenyl)-3-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

[2-[5-(3,5-ditert-butylphenyl)-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]-5-(2,3,4,5,6-pentadeuteriophenyl)-3-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane has a molecular weight of 1443.21 g/mol, XLogP of 18.65, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-(3,5-ditert-butylphenyl)-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]-5-(2,3,4,5,6-pentadeuteriophenyl)-3-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane is sourced from PubChem (CID 171428498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).