1,2,3,4,5,6-hexadeuterio-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole

C61H58N4O — CID 171610098

About 1,2,3,4,5,6-hexadeuterio-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole

1,2,3,4,5,6-hexadeuterio-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole (PubChem CID 171610098) has the molecular formula C61H58N4O and a molecular weight of 875.24 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexadeuterio-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6-hexadeuterio-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
• PubChem CID: 171610098
• Molecular Formula: C61H58N4O
• Molecular Weight: 875.24 g/mol
• Exact Mass: 874.54
• IUPAC Name: 1,2,3,4,5,6-hexadeuterio-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]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(Oc4cc5c(c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c4n5-c4cc(C([2H])(CC)CC)ccn4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C61H58N4O/c1-9-41(10-2)43-32-33-62-58(36-43)65-54-27-15-14-24-52(54)53-31-30-49(39-57(53)65)66-48-23-18-22-47(38-48)63-40-64(56-29-17-16-28-55(56)63)59-50(42-20-12-11-13-21-42)25-19-26-51(59)44-34-45(60(3,4)5)37-46(35-44)61(6,7)8/h11-39,41H,9-10H2,1-8H3/i11D,12D,13D,14D,15D,20D,21D,24D,27D,30D,31D,41D
• InChIKey: KEOKIEWBDZUSGV-ZEJDYWJGSA-N
• XLogP: 15.82
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.24
LogP ≤ 5	15.82
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 1,2,3,4,5,6-hexadeuterio-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?

The IUPAC name of 1,2,3,4,5,6-hexadeuterio-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole (CID 171610098) is 1,2,3,4,5,6-hexadeuterio-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole.

What is the SMILES notation for 1,2,3,4,5,6-hexadeuterio-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?

The canonical SMILES for 1,2,3,4,5,6-hexadeuterio-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]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(Oc4cc5c(c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c4n5-c4cc(C([2H])(CC)CC)ccn4)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 1,2,3,4,5,6-hexadeuterio-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?

The InChIKey is KEOKIEWBDZUSGV-ZEJDYWJGSA-N. The full InChI is InChI=1S/C61H58N4O/c1-9-41(10-2)43-32-33-62-58(36-43)65-54-27-15-14-24-52(54)53-31-30-49(39-57(53)65)66-48-23-18-22-47(38-48)63-40-64(56-29-17-16-28-55(56)63)59-50(42-20-12-11-13-21-42)25-19-26-51(59)44-34-45(60(3,4)5)37-46(35-44)61(6,7)8/h11-39,41H,9-10H2,1-8H3/i11D,12D,13D,14D,15D,20D,21D,24D,27D,30D,31D,41D.

What are the key properties of 1,2,3,4,5,6-hexadeuterio-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?

1,2,3,4,5,6-hexadeuterio-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole has a molecular weight of 875.24 g/mol, XLogP of 15.82, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6-hexadeuterio-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole is sourced from PubChem (CID 171610098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).