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

C69H74N4O — CID 171427855

About 2-[3-[6-(3,5-ditert-butylphenyl)-3-(2,4,6-tritert-butylphenyl)-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-(3,5-ditert-butylphenyl)-3-(2,4,6-tritert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole (PubChem CID 171427855) has the molecular formula C69H74N4O and a molecular weight of 983.43 g/mol. Its IUPAC name is 2-[3-[6-(3,5-ditert-butylphenyl)-3-(2,4,6-tritert-butylphenyl)-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-(3,5-ditert-butylphenyl)-3-(2,4,6-tritert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
• PubChem CID: 171427855
• Molecular Formula: C69H74N4O
• Molecular Weight: 983.43 g/mol
• Exact Mass: 982.64
• IUPAC Name: 2-[3-[6-(3,5-ditert-butylphenyl)-3-(2,4,6-tritert-butylphenyl)-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(-c2cnc(-n3c4ccccc4c4ccc(Oc5cccc(-n6[c-][n+](-c7c(C(C)(C)C)cc(C(C)(C)C)cc7C(C)(C)C)c7ccc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc76)c5)cc43)cc2C([2H])([2H])[2H])c([2H])c1[2H]
• InChI: InChI=1S/C69H74N4O/c1-44-33-63(70-42-56(44)45-23-18-17-19-24-45)73-59-28-21-20-27-54(59)55-31-30-53(41-61(55)73)74-52-26-22-25-51(40-52)71-43-72(64-57(68(11,12)13)38-50(67(8,9)10)39-58(64)69(14,15)16)60-32-29-46(36-62(60)71)47-34-48(65(2,3)4)37-49(35-47)66(5,6)7/h17-42H,1-16H3/i1D3,17D,18D,19D,23D,24D
• InChIKey: OXDHYCCXWHDJJK-ZLTWVEIYSA-N
• XLogP: 18.12
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.43
LogP ≤ 5	18.12
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-(3,5-ditert-butylphenyl)-3-(2,4,6-tritert-butylphenyl)-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-(3,5-ditert-butylphenyl)-3-(2,4,6-tritert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole (CID 171427855) is 2-[3-[6-(3,5-ditert-butylphenyl)-3-(2,4,6-tritert-butylphenyl)-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-(3,5-ditert-butylphenyl)-3-(2,4,6-tritert-butylphenyl)-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-(3,5-ditert-butylphenyl)-3-(2,4,6-tritert-butylphenyl)-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(-c2cnc(-n3c4ccccc4c4ccc(Oc5cccc(-n6[c-][n+](-c7c(C(C)(C)C)cc(C(C)(C)C)cc7C(C)(C)C)c7ccc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc76)c5)cc43)cc2C([2H])([2H])[2H])c([2H])c1[2H].

What is the InChIKey of 2-[3-[6-(3,5-ditert-butylphenyl)-3-(2,4,6-tritert-butylphenyl)-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 OXDHYCCXWHDJJK-ZLTWVEIYSA-N. The full InChI is InChI=1S/C69H74N4O/c1-44-33-63(70-42-56(44)45-23-18-17-19-24-45)73-59-28-21-20-27-54(59)55-31-30-53(41-61(55)73)74-52-26-22-25-51(40-52)71-43-72(64-57(68(11,12)13)38-50(67(8,9)10)39-58(64)69(14,15)16)60-32-29-46(36-62(60)71)47-34-48(65(2,3)4)37-49(35-47)66(5,6)7/h17-42H,1-16H3/i1D3,17D,18D,19D,23D,24D.

What are the key properties of 2-[3-[6-(3,5-ditert-butylphenyl)-3-(2,4,6-tritert-butylphenyl)-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-(3,5-ditert-butylphenyl)-3-(2,4,6-tritert-butylphenyl)-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 983.43 g/mol, XLogP of 18.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-(3,5-ditert-butylphenyl)-3-(2,4,6-tritert-butylphenyl)-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 171427855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).