[5-tert-butyl-3-(3-tert-butylphenyl)-2-[5-(4-tert-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]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane

C85H76N4OSi — CID 171428574

About [5-tert-butyl-3-(3-tert-butylphenyl)-2-[5-(4-tert-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]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane

[5-tert-butyl-3-(3-tert-butylphenyl)-2-[5-(4-tert-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]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (PubChem CID 171428574) has the molecular formula C85H76N4OSi and a molecular weight of 1220.80 g/mol. Its IUPAC name is [5-tert-butyl-3-(3-tert-butylphenyl)-2-[5-(4-tert-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]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane.

Molecular Properties

• Compound Name: [5-tert-butyl-3-(3-tert-butylphenyl)-2-[5-(4-tert-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]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
• PubChem CID: 171428574
• Molecular Formula: C85H76N4OSi
• Molecular Weight: 1220.80 g/mol
• Exact Mass: 1219.72
• IUPAC Name: [5-tert-butyl-3-(3-tert-butylphenyl)-2-[5-(4-tert-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]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
• SMILES: [2H]c1c([2H])c([2H])c(-c2cnc(-n3c4ccccc4c4ccc(Oc5cccc(-n6[c-][n+](-c7c(-c8cccc(C(C)(C)C)c8)cc(C(C)(C)C)cc7[Si](c7c([2H])c([2H])c([2H])c([2H])c7[2H])(c7c([2H])c([2H])c([2H])c([2H])c7[2H])c7c([2H])c([2H])c([2H])c([2H])c7[2H])c7ccc(-c8ccc(C(C)(C)C)cc8)cc76)c5)cc43)cc2C([2H])([2H])[2H])c([2H])c1[2H]
• InChI: InChI=1S/C85H76N4OSi/c1-58-49-81(86-56-75(58)60-27-15-11-16-28-60)89-76-40-24-23-39-72(76)73-47-46-68(55-78(73)89)90-67-32-26-31-66(54-67)87-57-88(77-48-43-61(51-79(77)87)59-41-44-63(45-42-59)83(2,3)4)82-74(62-29-25-30-64(50-62)84(5,6)7)52-65(85(8,9)10)53-80(82)91(69-33-17-12-18-34-69,70-35-19-13-20-36-70)71-37-21-14-22-38-71/h11-56H,1-10H3/i1D3,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,27D,28D,33D,34D,35D,36D,37D,38D
• InChIKey: NSHRTIGULFOHGM-MMPAGRESSA-N
• XLogP: 18.57
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1220.80
LogP ≤ 5	18.57
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 [5-tert-butyl-3-(3-tert-butylphenyl)-2-[5-(4-tert-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]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

The IUPAC name of [5-tert-butyl-3-(3-tert-butylphenyl)-2-[5-(4-tert-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]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (CID 171428574) is [5-tert-butyl-3-(3-tert-butylphenyl)-2-[5-(4-tert-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]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane.

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

The canonical SMILES for [5-tert-butyl-3-(3-tert-butylphenyl)-2-[5-(4-tert-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]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane is [2H]c1c([2H])c([2H])c(-c2cnc(-n3c4ccccc4c4ccc(Oc5cccc(-n6[c-][n+](-c7c(-c8cccc(C(C)(C)C)c8)cc(C(C)(C)C)cc7[Si](c7c([2H])c([2H])c([2H])c([2H])c7[2H])(c7c([2H])c([2H])c([2H])c([2H])c7[2H])c7c([2H])c([2H])c([2H])c([2H])c7[2H])c7ccc(-c8ccc(C(C)(C)C)cc8)cc76)c5)cc43)cc2C([2H])([2H])[2H])c([2H])c1[2H].

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

The InChIKey is NSHRTIGULFOHGM-MMPAGRESSA-N. The full InChI is InChI=1S/C85H76N4OSi/c1-58-49-81(86-56-75(58)60-27-15-11-16-28-60)89-76-40-24-23-39-72(76)73-47-46-68(55-78(73)89)90-67-32-26-31-66(54-67)87-57-88(77-48-43-61(51-79(77)87)59-41-44-63(45-42-59)83(2,3)4)82-74(62-29-25-30-64(50-62)84(5,6)7)52-65(85(8,9)10)53-80(82)91(69-33-17-12-18-34-69,70-35-19-13-20-36-70)71-37-21-14-22-38-71/h11-56H,1-10H3/i1D3,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,27D,28D,33D,34D,35D,36D,37D,38D.

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

[5-tert-butyl-3-(3-tert-butylphenyl)-2-[5-(4-tert-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]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane has a molecular weight of 1220.80 g/mol, XLogP of 18.57, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-tert-butyl-3-(3-tert-butylphenyl)-2-[5-(4-tert-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]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane is sourced from PubChem (CID 171428574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).