[2-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]phenyl]-triphenylsilane

C76H58N4OSi — CID 166497104

About [2-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]phenyl]-triphenylsilane

[2-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]phenyl]-triphenylsilane (PubChem CID 166497104) has the molecular formula C76H58N4OSi and a molecular weight of 1081.47 g/mol. Its IUPAC name is [2-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [2-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]phenyl]-triphenylsilane
• PubChem CID: 166497104
• Molecular Formula: C76H58N4OSi
• Molecular Weight: 1081.47 g/mol
• Exact Mass: 1080.50
• IUPAC Name: [2-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]phenyl]-triphenylsilane
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6cc(-c7ccccc7[Si](c7ccccc7)(c7ccccc7)c7ccccc7)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C76H58N4OSi/c1-76(2,3)57-47-48-77-74(50-57)80-69-46-43-56(64-37-19-22-42-73(64)82(61-31-13-6-14-32-61,62-33-15-7-16-34-62)63-35-17-8-18-36-63)49-68(69)67-45-44-60(52-72(67)80)81-59-30-23-29-58(51-59)78-53-79(71-41-21-20-40-70(71)78)75-65(54-25-9-4-10-26-54)38-24-39-66(75)55-27-11-5-12-28-55/h4-52H,1-3H3/i4D,5D,9D,10D,11D,12D,25D,26D,27D,28D
• InChIKey: BYZORTHUAJNMEG-XKNPCMAMSA-N
• XLogP: 15.67
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1081.47
LogP ≤ 5	15.67
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-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]phenyl]-triphenylsilane?

The IUPAC name of [2-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]phenyl]-triphenylsilane (CID 166497104) is [2-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]phenyl]-triphenylsilane.

What is the SMILES notation for [2-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]phenyl]-triphenylsilane?

The canonical SMILES for [2-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]phenyl]-triphenylsilane is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6cc(-c7ccccc7[Si](c7ccccc7)(c7ccccc7)c7ccccc7)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of [2-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]phenyl]-triphenylsilane?

The InChIKey is BYZORTHUAJNMEG-XKNPCMAMSA-N. The full InChI is InChI=1S/C76H58N4OSi/c1-76(2,3)57-47-48-77-74(50-57)80-69-46-43-56(64-37-19-22-42-73(64)82(61-31-13-6-14-32-61,62-33-15-7-16-34-62)63-35-17-8-18-36-63)49-68(69)67-45-44-60(52-72(67)80)81-59-30-23-29-58(51-59)78-53-79(71-41-21-20-40-70(71)78)75-65(54-25-9-4-10-26-54)38-24-39-66(75)55-27-11-5-12-28-55/h4-52H,1-3H3/i4D,5D,9D,10D,11D,12D,25D,26D,27D,28D.

What are the key properties of [2-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]phenyl]-triphenylsilane?

[2-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]phenyl]-triphenylsilane has a molecular weight of 1081.47 g/mol, XLogP of 15.67, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 166497104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).