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

C67H62N4O — CID 171427765

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

2-[3-[6-(4-tert-butylphenyl)-3-[2,6-ditert-butyl-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole (PubChem CID 171427765) has the molecular formula C67H62N4O and a molecular weight of 952.34 g/mol. Its IUPAC name is 2-[3-[6-(4-tert-butylphenyl)-3-[2,6-ditert-butyl-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[6-(4-tert-butylphenyl)-3-[2,6-ditert-butyl-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
• PubChem CID: 171427765
• Molecular Formula: C67H62N4O
• Molecular Weight: 952.34 g/mol
• Exact Mass: 951.57
• IUPAC Name: 2-[3-[6-(4-tert-butylphenyl)-3-[2,6-ditert-butyl-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
• 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)c4cc(-c5ccc(C(C)(C)C)cc5)ccc43)c(C(C)(C)C)c2)c([2H])c1[2H]
• InChI: InChI=1S/C67H62N4O/c1-44-36-63(68-42-56(44)47-22-15-12-16-23-47)71-59-27-18-17-26-54(59)55-34-33-53(41-61(55)71)72-52-25-19-24-51(40-52)69-43-70(60-35-30-48(39-62(60)69)46-28-31-50(32-29-46)65(2,3)4)64-57(66(5,6)7)37-49(38-58(64)67(8,9)10)45-20-13-11-14-21-45/h11-42H,1-10H3/i1D3,11D,12D,13D,14D,15D,16D,20D,21D,22D,23D
• InChIKey: VEKYNXUHYYEYFG-MHGONWSTSA-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	952.34
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-[2,6-ditert-butyl-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole?

The IUPAC name of 2-[3-[6-(4-tert-butylphenyl)-3-[2,6-ditert-butyl-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole (CID 171427765) is 2-[3-[6-(4-tert-butylphenyl)-3-[2,6-ditert-butyl-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole.

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

The canonical SMILES for 2-[3-[6-(4-tert-butylphenyl)-3-[2,6-ditert-butyl-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole 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)c4cc(-c5ccc(C(C)(C)C)cc5)ccc43)c(C(C)(C)C)c2)c([2H])c1[2H].

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

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

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

2-[3-[6-(4-tert-butylphenyl)-3-[2,6-ditert-butyl-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole has a molecular weight of 952.34 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-[2,6-ditert-butyl-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 171427765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).