[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[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

C71H56N4OSi — CID 171427647

About [3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[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

[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[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 171427647) has the molecular formula C71H56N4OSi and a molecular weight of 1037.51 g/mol. Its IUPAC name is [3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[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: [3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[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: 171427647
• Molecular Formula: C71H56N4OSi
• Molecular Weight: 1037.51 g/mol
• Exact Mass: 1036.60
• IUPAC Name: [3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[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(-c2cc(C(C)(C)C)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)c4ccccc43)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/C71H56N4OSi/c1-50-43-69(72-48-62(50)52-27-12-6-13-28-52)75-64-38-21-20-37-60(64)61-42-41-56(47-67(61)75)76-55-30-24-29-54(46-55)73-49-74(66-40-23-22-39-65(66)73)70-63(71(2,3)4)44-53(51-25-10-5-11-26-51)45-68(70)77(57-31-14-7-15-32-57,58-33-16-8-17-34-58)59-35-18-9-19-36-59/h5-48H,1-4H3/i1D3,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,25D,26D,27D,28D,31D,32D,33D,34D,35D,36D
• InChIKey: GFQPFMXRZRFDDJ-GKEVKFOPSA-N
• XLogP: 14.31
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.51
LogP ≤ 5	14.31
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 [3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[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 [3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[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 171427647) is [3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[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 [3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[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 [3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[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(-c2cc(C(C)(C)C)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)c4ccccc43)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 [3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[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 GFQPFMXRZRFDDJ-GKEVKFOPSA-N. The full InChI is InChI=1S/C71H56N4OSi/c1-50-43-69(72-48-62(50)52-27-12-6-13-28-52)75-64-38-21-20-37-60(64)61-42-41-56(47-67(61)75)76-55-30-24-29-54(46-55)73-49-74(66-40-23-22-39-65(66)73)70-63(71(2,3)4)44-53(51-25-10-5-11-26-51)45-68(70)77(57-31-14-7-15-32-57,58-33-16-8-17-34-58)59-35-18-9-19-36-59/h5-48H,1-4H3/i1D3,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,25D,26D,27D,28D,31D,32D,33D,34D,35D,36D.

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

[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[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 1037.51 g/mol, XLogP of 14.31, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[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 171427647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).