[2-[5-(4-tert-butylphenyl)-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]benzimidazol-1-ium-1-yl]-3-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane

C89H71N4OSi2+ — CID 171426496

About [2-[5-(4-tert-butylphenyl)-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]benzimidazol-1-ium-1-yl]-3-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]-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]benzimidazol-1-ium-1-yl]-3-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (PubChem CID 171426496) has the molecular formula C89H71N4OSi2+ and a molecular weight of 1306.98 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]benzimidazol-1-ium-1-yl]-3-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]-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]benzimidazol-1-ium-1-yl]-3-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
• PubChem CID: 171426496
• Molecular Formula: C89H71N4OSi2+
• Molecular Weight: 1306.98 g/mol
• Exact Mass: 1305.75
• 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]benzimidazol-1-ium-1-yl]-3-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
• SMILES: [2H]c1c([2H])c([2H])c(-c2cnc(-n3c4ccccc4c4ccc(Oc5cccc(-n6c[n+](-c7c([Si](c8c([2H])c([2H])c([2H])c([2H])c8[2H])(c8c([2H])c([2H])c([2H])c([2H])c8[2H])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/C89H71N4OSi2/c1-64-58-87(90-62-80(64)66-30-12-5-13-31-66)93-81-47-27-26-46-78(81)79-56-55-71(61-83(79)93)94-70-33-28-32-69(60-70)91-63-92(82-57-52-67(59-84(82)91)65-50-53-68(54-51-65)89(2,3)4)88-85(95(72-34-14-6-15-35-72,73-36-16-7-17-37-73)74-38-18-8-19-39-74)48-29-49-86(88)96(75-40-20-9-21-41-75,76-42-22-10-23-43-76)77-44-24-11-25-45-77/h5-63H,1-4H3/q+1/i1D3,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,30D,31D,34D,35D,36D,37D,38D,39D,40D,41D,42D,43D,44D,45D
• InChIKey: XMSRTCPAOJLJQQ-DWXALECBSA-N
• XLogP: 15.89
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1306.98
LogP ≤ 5	15.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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]benzimidazol-1-ium-1-yl]-3-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]-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]benzimidazol-1-ium-1-yl]-3-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (CID 171426496) is [2-[5-(4-tert-butylphenyl)-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]benzimidazol-1-ium-1-yl]-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-(4-tert-butylphenyl)-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]benzimidazol-1-ium-1-yl]-3-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]-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]benzimidazol-1-ium-1-yl]-3-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane is [2H]c1c([2H])c([2H])c(-c2cnc(-n3c4ccccc4c4ccc(Oc5cccc(-n6c[n+](-c7c([Si](c8c([2H])c([2H])c([2H])c([2H])c8[2H])(c8c([2H])c([2H])c([2H])c([2H])c8[2H])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]benzimidazol-1-ium-1-yl]-3-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

The InChIKey is XMSRTCPAOJLJQQ-DWXALECBSA-N. The full InChI is InChI=1S/C89H71N4OSi2/c1-64-58-87(90-62-80(64)66-30-12-5-13-31-66)93-81-47-27-26-46-78(81)79-56-55-71(61-83(79)93)94-70-33-28-32-69(60-70)91-63-92(82-57-52-67(59-84(82)91)65-50-53-68(54-51-65)89(2,3)4)88-85(95(72-34-14-6-15-35-72,73-36-16-7-17-37-73)74-38-18-8-19-39-74)48-29-49-86(88)96(75-40-20-9-21-41-75,76-42-22-10-23-43-76)77-44-24-11-25-45-77/h5-63H,1-4H3/q+1/i1D3,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,30D,31D,34D,35D,36D,37D,38D,39D,40D,41D,42D,43D,44D,45D.

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]benzimidazol-1-ium-1-yl]-3-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]-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]benzimidazol-1-ium-1-yl]-3-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane has a molecular weight of 1306.98 g/mol, XLogP of 15.89, 16 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]benzimidazol-1-ium-1-yl]-3-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane is sourced from PubChem (CID 171426496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).