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

C65H67N4O+ — CID 171609341

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

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazole (PubChem CID 171609341) has the molecular formula C65H67N4O+ and a molecular weight of 927.32 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazole
• PubChem CID: 171609341
• Molecular Formula: C65H67N4O+
• Molecular Weight: 927.32 g/mol
• Exact Mass: 926.57
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2-[n+]2cn(-c3cccc(Oc4ccc5c6cc(C([2H])([2H])C(C)(C)C)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C65H67N4O/c1-62(2,3)41-43-28-31-56-55(34-43)54-30-29-51(40-59(54)69(56)60-38-46(32-33-66-60)63(4,5)6)70-50-23-18-22-49(39-50)67-42-68(58-27-17-16-26-57(58)67)61-52(44-20-14-13-15-21-44)24-19-25-53(61)45-35-47(64(7,8)9)37-48(36-45)65(10,11)12/h13-40,42H,41H2,1-12H3/q+1/i13D,14D,15D,20D,21D,41D2
• InChIKey: JWAYFWDSKVCKES-AMWYJWPKSA-N
• XLogP: 17.01
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.32
LogP ≤ 5	17.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazole (CID 171609341) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazole.

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

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2-[n+]2cn(-c3cccc(Oc4ccc5c6cc(C([2H])([2H])C(C)(C)C)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].

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

The InChIKey is JWAYFWDSKVCKES-AMWYJWPKSA-N. The full InChI is InChI=1S/C65H67N4O/c1-62(2,3)41-43-28-31-56-55(34-43)54-30-29-51(40-59(54)69(56)60-38-46(32-33-66-60)63(4,5)6)70-50-23-18-22-49(39-50)67-42-68(58-27-17-16-26-57(58)67)61-52(44-20-14-13-15-21-44)24-19-25-53(61)45-35-47(64(7,8)9)37-48(36-45)65(10,11)12/h13-40,42H,41H2,1-12H3/q+1/i13D,14D,15D,20D,21D,41D2.

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

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazole has a molecular weight of 927.32 g/mol, XLogP of 17.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazole is sourced from PubChem (CID 171609341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).