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

C64H56N4O — CID 171609199

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

2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(1,1-dideuterioethyl)-2-pyridinyl]carbazole (PubChem CID 171609199) has the molecular formula C64H56N4O and a molecular weight of 904.22 g/mol. Its IUPAC name is 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(1,1-dideuterioethyl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(1,1-dideuterioethyl)-2-pyridinyl]carbazole
• PubChem CID: 171609199
• Molecular Formula: C64H56N4O
• Molecular Weight: 904.22 g/mol
• Exact Mass: 903.49
• IUPAC Name: 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(1,1-dideuterioethyl)-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(C([2H])([2H])C)ccn6)c5c4)c3)c3cc(-c4ccccc4)ccc32)c([2H])c1[2H]
• InChI: InChI=1S/C64H56N4O/c1-8-43-33-34-65-61(35-43)68-57-28-16-15-25-55(57)56-31-30-52(41-59(56)68)69-51-24-17-23-50(40-51)66-42-67(58-32-29-46(38-60(58)66)44-19-11-9-12-20-44)62-53(45-21-13-10-14-22-45)26-18-27-54(62)47-36-48(63(2,3)4)39-49(37-47)64(5,6)7/h9-41H,8H2,1-7H3/i8D2,10D,13D,14D,21D,22D
• InChIKey: FREBMFFYSVLWMX-MOMKULLPSA-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	904.22
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]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(1,1-dideuterioethyl)-2-pyridinyl]carbazole?

The IUPAC name of 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(1,1-dideuterioethyl)-2-pyridinyl]carbazole (CID 171609199) is 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(1,1-dideuterioethyl)-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]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(1,1-dideuterioethyl)-2-pyridinyl]carbazole?

The canonical SMILES for 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(1,1-dideuterioethyl)-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(C([2H])([2H])C)ccn6)c5c4)c3)c3cc(-c4ccccc4)ccc32)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]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(1,1-dideuterioethyl)-2-pyridinyl]carbazole?

The InChIKey is FREBMFFYSVLWMX-MOMKULLPSA-N. The full InChI is InChI=1S/C64H56N4O/c1-8-43-33-34-65-61(35-43)68-57-28-16-15-25-55(57)56-31-30-52(41-59(56)68)69-51-24-17-23-50(40-51)66-42-67(58-32-29-46(38-60(58)66)44-19-11-9-12-20-44)62-53(45-21-13-10-14-22-45)26-18-27-54(62)47-36-48(63(2,3)4)39-49(37-47)64(5,6)7/h9-41H,8H2,1-7H3/i8D2,10D,13D,14D,21D,22D.

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

2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(1,1-dideuterioethyl)-2-pyridinyl]carbazole has a molecular weight of 904.22 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]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(1,1-dideuterioethyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 171609199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).