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

C57H51N5O — CID 171609224

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

2-[[2-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-6-(1,1-dideuterio-2,2-dimethylpropyl)-4-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole (PubChem CID 171609224) has the molecular formula C57H51N5O and a molecular weight of 836.15 g/mol. Its IUPAC name is 2-[[2-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-6-(1,1-dideuterio-2,2-dimethylpropyl)-4-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[[2-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-6-(1,1-dideuterio-2,2-dimethylpropyl)-4-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole
• PubChem CID: 171609224
• Molecular Formula: C57H51N5O
• Molecular Weight: 836.15 g/mol
• Exact Mass: 835.50
• IUPAC Name: 2-[[2-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-6-(1,1-dideuterio-2,2-dimethylpropyl)-4-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)cc(C([2H])([2H])C(C)(C)C)n3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C57H51N5O/c1-56(2,3)36-39-30-31-58-53(32-39)62-49-25-14-13-22-47(49)48-29-28-43(34-52(48)62)63-44-33-42(37-57(4,5)6)59-54(35-44)60-38-61(51-27-16-15-26-50(51)60)55-45(40-18-9-7-10-19-40)23-17-24-46(55)41-20-11-8-12-21-41/h7-35H,36-37H2,1-6H3/i7D,8D,9D,10D,11D,12D,18D,19D,20D,21D,36D2,37D2
• InChIKey: XEOVXFLBEGKGFI-HLEKIEEMSA-N
• XLogP: 13.90
• TPSA: 48.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.15
LogP ≤ 5	13.90
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-[[2-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-6-(1,1-dideuterio-2,2-dimethylpropyl)-4-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole?

The IUPAC name of 2-[[2-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-6-(1,1-dideuterio-2,2-dimethylpropyl)-4-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole (CID 171609224) is 2-[[2-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-6-(1,1-dideuterio-2,2-dimethylpropyl)-4-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole.

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

The canonical SMILES for 2-[[2-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-6-(1,1-dideuterio-2,2-dimethylpropyl)-4-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)cc(C([2H])([2H])C(C)(C)C)n3)c3ccccc32)c([2H])c1[2H].

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

The InChIKey is XEOVXFLBEGKGFI-HLEKIEEMSA-N. The full InChI is InChI=1S/C57H51N5O/c1-56(2,3)36-39-30-31-58-53(32-39)62-49-25-14-13-22-47(49)48-29-28-43(34-52(48)62)63-44-33-42(37-57(4,5)6)59-54(35-44)60-38-61(51-27-16-15-26-50(51)60)55-45(40-18-9-7-10-19-40)23-17-24-46(55)41-20-11-8-12-21-41/h7-35H,36-37H2,1-6H3/i7D,8D,9D,10D,11D,12D,18D,19D,20D,21D,36D2,37D2.

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

2-[[2-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-6-(1,1-dideuterio-2,2-dimethylpropyl)-4-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole has a molecular weight of 836.15 g/mol, XLogP of 13.90, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-6-(1,1-dideuterio-2,2-dimethylpropyl)-4-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 171609224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).