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

C70H69N4O+ — CID 177083077

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

2-[3-[3-[2-[4-(4-tert-butylphenyl)-2,3,5,6-tetradeuteriophenyl]-6-(3,5-ditert-butylphenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(5-tert-butyl-2-pyridinyl)carbazole (PubChem CID 177083077) has the molecular formula C70H69N4O+ and a molecular weight of 986.37 g/mol. Its IUPAC name is 2-[3-[3-[2-[4-(4-tert-butylphenyl)-2,3,5,6-tetradeuteriophenyl]-6-(3,5-ditert-butylphenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(5-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2-[4-(4-tert-butylphenyl)-2,3,5,6-tetradeuteriophenyl]-6-(3,5-ditert-butylphenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(5-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 177083077
• Molecular Formula: C70H69N4O+
• Molecular Weight: 986.37 g/mol
• Exact Mass: 985.57
• IUPAC Name: 2-[3-[3-[2-[4-(4-tert-butylphenyl)-2,3,5,6-tetradeuteriophenyl]-6-(3,5-ditert-butylphenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(5-tert-butyl-2-pyridinyl)carbazole
• SMILES: [2H]c1c([2H])c(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2-[n+]2cn(-c3cccc(Oc4ccc5c6ccccc6n(-c6ccc(C(C)(C)C)cn6)c5c4)c3)c3ccccc32)c([2H])c([2H])c1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C70H69N4O/c1-67(2,3)50-33-31-47(32-34-50)46-27-29-48(30-28-46)57-22-18-23-58(49-39-52(69(7,8)9)41-53(40-49)70(10,11)12)66(57)73-45-72(62-25-15-16-26-63(62)73)54-19-17-20-55(42-54)75-56-36-37-60-59-21-13-14-24-61(59)74(64(60)43-56)65-38-35-51(44-71-65)68(4,5)6/h13-45H,1-12H3/q+1/i27D,28D,29D,30D
• InChIKey: PNVNBIBBDMPHJR-OCUCCEAMSA-N
• XLogP: 18.38
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.37
LogP ≤ 5	18.38
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 2-[3-[3-[2-[4-(4-tert-butylphenyl)-2,3,5,6-tetradeuteriophenyl]-6-(3,5-ditert-butylphenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(5-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3-[2-[4-(4-tert-butylphenyl)-2,3,5,6-tetradeuteriophenyl]-6-(3,5-ditert-butylphenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(5-tert-butyl-2-pyridinyl)carbazole (CID 177083077) is 2-[3-[3-[2-[4-(4-tert-butylphenyl)-2,3,5,6-tetradeuteriophenyl]-6-(3,5-ditert-butylphenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(5-tert-butyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-[3-[2-[4-(4-tert-butylphenyl)-2,3,5,6-tetradeuteriophenyl]-6-(3,5-ditert-butylphenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(5-tert-butyl-2-pyridinyl)carbazole is [2H]c1c([2H])c(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2-[n+]2cn(-c3cccc(Oc4ccc5c6ccccc6n(-c6ccc(C(C)(C)C)cn6)c5c4)c3)c3ccccc32)c([2H])c([2H])c1-c1ccc(C(C)(C)C)cc1.

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

The InChIKey is PNVNBIBBDMPHJR-OCUCCEAMSA-N. The full InChI is InChI=1S/C70H69N4O/c1-67(2,3)50-33-31-47(32-34-50)46-27-29-48(30-28-46)57-22-18-23-58(49-39-52(69(7,8)9)41-53(40-49)70(10,11)12)66(57)73-45-72(62-25-15-16-26-63(62)73)54-19-17-20-55(42-54)75-56-36-37-60-59-21-13-14-24-61(59)74(64(60)43-56)65-38-35-51(44-71-65)68(4,5)6/h13-45H,1-12H3/q+1/i27D,28D,29D,30D.

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

2-[3-[3-[2-[4-(4-tert-butylphenyl)-2,3,5,6-tetradeuteriophenyl]-6-(3,5-ditert-butylphenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(5-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 986.37 g/mol, XLogP of 18.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2-[4-(4-tert-butylphenyl)-2,3,5,6-tetradeuteriophenyl]-6-(3,5-ditert-butylphenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(5-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 177083077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).