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

C67H62N4O — CID 171427420

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

2-[3-[6-(4-tert-butylphenyl)-3-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 171427420) has the molecular formula C67H62N4O and a molecular weight of 947.31 g/mol. Its IUPAC name is 2-[3-[6-(4-tert-butylphenyl)-3-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[6-(4-tert-butylphenyl)-3-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 171427420
• Molecular Formula: C67H62N4O
• Molecular Weight: 947.31 g/mol
• Exact Mass: 946.54
• IUPAC Name: 2-[3-[6-(4-tert-butylphenyl)-3-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(C([2H])([2H])[2H])cc(-c3cccc(C(C)(C)C)c3)c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc(-c4ccc(C(C)(C)C)cc4)ccc32)c([2H])c1[2H]
• InChI: InChI=1S/C67H62N4O/c1-44-36-57(46-18-12-11-13-19-46)64(58(37-44)48-20-16-21-50(38-48)66(5,6)7)70-43-69(62-39-47(28-33-60(62)70)45-26-29-49(30-27-45)65(2,3)4)52-22-17-23-53(41-52)72-54-31-32-56-55-24-14-15-25-59(55)71(61(56)42-54)63-40-51(34-35-68-63)67(8,9)10/h11-42H,1-10H3/i1D3,11D,12D,13D,18D,19D
• InChIKey: FTVNYDODGOURCL-DGPFNHDJSA-N
• XLogP: 17.19
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.31
LogP ≤ 5	17.19
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-[6-(4-tert-butylphenyl)-3-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[6-(4-tert-butylphenyl)-3-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 171427420) is 2-[3-[6-(4-tert-butylphenyl)-3-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-[6-(4-tert-butylphenyl)-3-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is [2H]c1c([2H])c([2H])c(-c2cc(C([2H])([2H])[2H])cc(-c3cccc(C(C)(C)C)c3)c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc(-c4ccc(C(C)(C)C)cc4)ccc32)c([2H])c1[2H].

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

The InChIKey is FTVNYDODGOURCL-DGPFNHDJSA-N. The full InChI is InChI=1S/C67H62N4O/c1-44-36-57(46-18-12-11-13-19-46)64(58(37-44)48-20-16-21-50(38-48)66(5,6)7)70-43-69(62-39-47(28-33-60(62)70)45-26-29-49(30-27-45)65(2,3)4)52-22-17-23-53(41-52)72-54-31-32-56-55-24-14-15-25-59(55)71(61(56)42-54)63-40-51(34-35-68-63)67(8,9)10/h11-42H,1-10H3/i1D3,11D,12D,13D,18D,19D.

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

2-[3-[6-(4-tert-butylphenyl)-3-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 947.31 g/mol, XLogP of 17.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-(4-tert-butylphenyl)-3-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 171427420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).