2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C90H92N4O — CID 171427462

About 2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 171427462) has the molecular formula C90H92N4O and a molecular weight of 1258.83 g/mol. Its IUPAC name is 2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 171427462
• Molecular Formula: C90H92N4O
• Molecular Weight: 1258.83 g/mol
• Exact Mass: 1257.81
• IUPAC Name: 2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3cc(C(C)(C)C)cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3-[n+]3[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc43)c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C90H92N4O/c1-85(2,3)66-40-41-91-83(54-66)94-79-35-26-25-34-75(79)76-38-37-74(56-81(76)94)95-73-33-27-32-72(55-73)92-57-93(80-39-36-60(49-82(80)92)63-45-67(86(4,5)6)50-68(46-63)87(7,8)9)84-77(64-43-61(58-28-21-19-22-29-58)42-62(44-64)59-30-23-20-24-31-59)52-71(90(16,17)18)53-78(84)65-47-69(88(10,11)12)51-70(48-65)89(13,14)15/h19-56H,1-18H3/i19D,20D,21D,22D,23D,24D,28D,29D,30D,31D,42D,43D,44D
• InChIKey: YBBNOUCUBMVPLA-BZNSJELMSA-N
• XLogP: 24.11
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1258.83
LogP ≤ 5	24.11
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 171427462) is 2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3cc(C(C)(C)C)cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3-[n+]3[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc43)c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H].

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

The InChIKey is YBBNOUCUBMVPLA-BZNSJELMSA-N. The full InChI is InChI=1S/C90H92N4O/c1-85(2,3)66-40-41-91-83(54-66)94-79-35-26-25-34-75(79)76-38-37-74(56-81(76)94)95-73-33-27-32-72(55-73)92-57-93(80-39-36-60(49-82(80)92)63-45-67(86(4,5)6)50-68(46-63)87(7,8)9)84-77(64-43-61(58-28-21-19-22-29-58)42-62(44-64)59-30-23-20-24-31-59)52-71(90(16,17)18)53-78(84)65-47-69(88(10,11)12)51-70(48-65)89(13,14)15/h19-56H,1-18H3/i19D,20D,21D,22D,23D,24D,28D,29D,30D,31D,42D,43D,44D.

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

2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 1258.83 g/mol, XLogP of 24.11, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 171427462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).