2-[[4-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-6-tert-butyl-2-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole

C56H49N5O — CID 171609523

About 2-[[4-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-6-tert-butyl-2-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole

2-[[4-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-6-tert-butyl-2-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole (PubChem CID 171609523) has the molecular formula C56H49N5O and a molecular weight of 820.12 g/mol. Its IUPAC name is 2-[[4-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-6-tert-butyl-2-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[[4-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-6-tert-butyl-2-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole
• PubChem CID: 171609523
• Molecular Formula: C56H49N5O
• Molecular Weight: 820.12 g/mol
• Exact Mass: 819.47
• IUPAC Name: 2-[[4-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-6-tert-butyl-2-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cc(Oc4ccc5c6ccccc6n(-c6cc(C([2H])([2H])C(C)(C)C)ccn6)c5c4)nc(C(C)(C)C)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C56H49N5O/c1-55(2,3)36-38-30-31-57-52(32-38)61-47-25-14-13-22-45(47)46-29-28-42(35-50(46)61)62-53-34-41(33-51(58-53)56(4,5)6)59-37-60(49-27-16-15-26-48(49)59)54-43(39-18-9-7-10-19-39)23-17-24-44(54)40-20-11-8-12-21-40/h7-35H,36H2,1-6H3/i7D,8D,9D,10D,11D,12D,18D,19D,20D,21D,36D2
• InChIKey: SXIHHICSMMTSQY-DWOSGQIPSA-N
• XLogP: 13.61
• TPSA: 48.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.12
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[[4-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-6-tert-butyl-2-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole?

The IUPAC name of 2-[[4-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-6-tert-butyl-2-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole (CID 171609523) is 2-[[4-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-6-tert-butyl-2-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole.

What is the SMILES notation for 2-[[4-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-6-tert-butyl-2-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole?

The canonical SMILES for 2-[[4-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-6-tert-butyl-2-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cc(Oc4ccc5c6ccccc6n(-c6cc(C([2H])([2H])C(C)(C)C)ccn6)c5c4)nc(C(C)(C)C)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 2-[[4-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-6-tert-butyl-2-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole?

The InChIKey is SXIHHICSMMTSQY-DWOSGQIPSA-N. The full InChI is InChI=1S/C56H49N5O/c1-55(2,3)36-38-30-31-57-52(32-38)61-47-25-14-13-22-45(47)46-29-28-42(35-50(46)61)62-53-34-41(33-51(58-53)56(4,5)6)59-37-60(49-27-16-15-26-48(49)59)54-43(39-18-9-7-10-19-39)23-17-24-44(54)40-20-11-8-12-21-40/h7-35H,36H2,1-6H3/i7D,8D,9D,10D,11D,12D,18D,19D,20D,21D,36D2.

What are the key properties of 2-[[4-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-6-tert-butyl-2-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole?

2-[[4-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-6-tert-butyl-2-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole has a molecular weight of 820.12 g/mol, XLogP of 13.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-6-tert-butyl-2-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 171609523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).