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

C53H43N5O — CID 171609210

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

2-[[5-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-methyl-3-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole (PubChem CID 171609210) has the molecular formula C53H43N5O and a molecular weight of 778.03 g/mol. Its IUPAC name is 2-[[5-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-methyl-3-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[[5-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-methyl-3-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole
• PubChem CID: 171609210
• Molecular Formula: C53H43N5O
• Molecular Weight: 778.03 g/mol
• Exact Mass: 777.42
• IUPAC Name: 2-[[5-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-methyl-3-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(-c3cnc(C)c(Oc4ccc5c6ccccc6n(-c6cc(C([2H])([2H])C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C53H43N5O/c1-36-50(59-41-26-27-45-44-20-11-12-23-46(44)58(49(45)32-41)51-30-37(28-29-54-51)33-53(2,3)4)31-40(34-55-36)56-35-57(48-25-14-13-24-47(48)56)52-42(38-16-7-5-8-17-38)21-15-22-43(52)39-18-9-6-10-19-39/h5-32,34H,33H2,1-4H3/i5D,6D,7D,8D,9D,10D,16D,17D,18D,19D,33D2
• InChIKey: SKZVWVRQMFREEZ-FCLJOFAISA-N
• XLogP: 12.62
• TPSA: 48.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.03
LogP ≤ 5	12.62
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-[[5-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-methyl-3-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole?

The IUPAC name of 2-[[5-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-methyl-3-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole (CID 171609210) is 2-[[5-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-methyl-3-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole.

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

The canonical SMILES for 2-[[5-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-methyl-3-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(-c3cnc(C)c(Oc4ccc5c6ccccc6n(-c6cc(C([2H])([2H])C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].

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

The InChIKey is SKZVWVRQMFREEZ-FCLJOFAISA-N. The full InChI is InChI=1S/C53H43N5O/c1-36-50(59-41-26-27-45-44-20-11-12-23-46(44)58(49(45)32-41)51-30-37(28-29-54-51)33-53(2,3)4)31-40(34-55-36)56-35-57(48-25-14-13-24-47(48)56)52-42(38-16-7-5-8-17-38)21-15-22-43(52)39-18-9-6-10-19-39/h5-32,34H,33H2,1-4H3/i5D,6D,7D,8D,9D,10D,16D,17D,18D,19D,33D2.

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

2-[[5-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-methyl-3-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole has a molecular weight of 778.03 g/mol, XLogP of 12.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-methyl-3-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 171609210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).