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

C77H60N4OSi — CID 171427094

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

[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]-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (PubChem CID 171427094) has the molecular formula C77H60N4OSi and a molecular weight of 1113.61 g/mol. Its IUPAC name is [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]-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane.

Molecular Properties

• Compound Name: [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]-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
• PubChem CID: 171427094
• Molecular Formula: C77H60N4OSi
• Molecular Weight: 1113.61 g/mol
• Exact Mass: 1112.63
• IUPAC Name: [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]-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
• SMILES: [2H]c1c([2H])c([2H])c(-c2cnc(-n3c4ccccc4c4ccc(Oc5cccc(-n6[c-][n+](-c7c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])cccc7[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/C77H60N4OSi/c1-54-48-75(78-52-69(54)57-26-12-6-13-27-57)81-70-38-21-20-36-67(70)68-46-45-62(51-72(68)81)82-61-29-22-28-60(50-61)79-53-80(71-47-42-58(49-73(71)79)55-40-43-59(44-41-55)77(2,3)4)76-66(56-24-10-5-11-25-56)37-23-39-74(76)83(63-30-14-7-15-31-63,64-32-16-8-17-33-64)65-34-18-9-19-35-65/h5-52H,1-4H3/i1D3,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,24D,25D,26D,27D,30D,31D,32D,33D,34D,35D
• InChIKey: VSKMJMVUXJQUON-INVSJCLKSA-N
• XLogP: 15.98
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1113.61
LogP ≤ 5	15.98
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-(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]-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

The IUPAC name of [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]-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (CID 171427094) is [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]-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane.

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

The canonical SMILES for [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]-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane is [2H]c1c([2H])c([2H])c(-c2cnc(-n3c4ccccc4c4ccc(Oc5cccc(-n6[c-][n+](-c7c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])cccc7[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 [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]-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

The InChIKey is VSKMJMVUXJQUON-INVSJCLKSA-N. The full InChI is InChI=1S/C77H60N4OSi/c1-54-48-75(78-52-69(54)57-26-12-6-13-27-57)81-70-38-21-20-36-67(70)68-46-45-62(51-72(68)81)82-61-29-22-28-60(50-61)79-53-80(71-47-42-58(49-73(71)79)55-40-43-59(44-41-55)77(2,3)4)76-66(56-24-10-5-11-25-56)37-23-39-74(76)83(63-30-14-7-15-31-63,64-32-16-8-17-33-64)65-34-18-9-19-35-65/h5-52H,1-4H3/i1D3,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,24D,25D,26D,27D,30D,31D,32D,33D,34D,35D.

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

[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]-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane has a molecular weight of 1113.61 g/mol, XLogP of 15.98, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [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]-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane is sourced from PubChem (CID 171427094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).