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

C64H56N4O — CID 171610670

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

2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-5-phenyl-2-pyridinyl)carbazole (PubChem CID 171610670) has the molecular formula C64H56N4O and a molecular weight of 902.21 g/mol. Its IUPAC name is 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-5-phenyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-5-phenyl-2-pyridinyl)carbazole
• PubChem CID: 171610670
• Molecular Formula: C64H56N4O
• Molecular Weight: 902.21 g/mol
• Exact Mass: 901.48
• IUPAC Name: 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-5-phenyl-2-pyridinyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(CC)c(-c7ccccc7)cn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C64H56N4O/c1-8-43-37-61(65-41-56(43)45-23-13-10-14-24-45)68-57-30-16-15-27-54(57)55-34-33-51(40-60(55)68)69-50-26-19-25-49(39-50)66-42-67(59-32-18-17-31-58(59)66)62-52(44-21-11-9-12-22-44)28-20-29-53(62)46-35-47(63(2,3)4)38-48(36-46)64(5,6)7/h9-41H,8H2,1-7H3/i9D,11D,12D,21D,22D
• InChIKey: CLMQCSJKFWAUGK-CLAZQNOISA-N
• XLogP: 16.15
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.21
LogP ≤ 5	16.15
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-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-5-phenyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-5-phenyl-2-pyridinyl)carbazole (CID 171610670) is 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-5-phenyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-5-phenyl-2-pyridinyl)carbazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(CC)c(-c7ccccc7)cn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].

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

The InChIKey is CLMQCSJKFWAUGK-CLAZQNOISA-N. The full InChI is InChI=1S/C64H56N4O/c1-8-43-37-61(65-41-56(43)45-23-13-10-14-24-45)68-57-30-16-15-27-54(57)55-34-33-51(40-60(55)68)69-50-26-19-25-49(39-50)66-42-67(59-32-18-17-31-58(59)66)62-52(44-21-11-9-12-22-44)28-20-29-53(62)46-35-47(63(2,3)4)38-48(36-46)64(5,6)7/h9-41H,8H2,1-7H3/i9D,11D,12D,21D,22D.

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

2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-5-phenyl-2-pyridinyl)carbazole has a molecular weight of 902.21 g/mol, XLogP of 16.15, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-5-phenyl-2-pyridinyl)carbazole is sourced from PubChem (CID 171610670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).