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

C53H42N4O — CID 171609254

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

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[3,5,6-trideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole (PubChem CID 171609254) has the molecular formula C53H42N4O and a molecular weight of 766.04 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[3,5,6-trideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[3,5,6-trideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole
• PubChem CID: 171609254
• Molecular Formula: C53H42N4O
• Molecular Weight: 766.04 g/mol
• Exact Mass: 765.43
• IUPAC Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[3,5,6-trideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole
• SMILES: [2H]c1nc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+](-c6c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])cccc6-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6ccccc65)c4)cc32)c([2H])c(C([2H])([2H])C(C)(C)C)c1[2H]
• InChI: InChI=1S/C53H42N4O/c1-53(2,3)35-37-30-31-54-51(32-37)57-47-25-11-10-22-45(47)46-29-28-42(34-50(46)57)58-41-21-14-20-40(33-41)55-36-56(49-27-13-12-26-48(49)55)52-43(38-16-6-4-7-17-38)23-15-24-44(52)39-18-8-5-9-19-39/h4-34H,35H2,1-3H3/i4D,5D,6D,7D,8D,9D,16D,17D,18D,19D,30D,31D,32D,35D2
• InChIKey: VPABIZXYLUQTIS-OACJJQMSSA-N
• XLogP: 12.91
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.04
LogP ≤ 5	12.91
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-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[3,5,6-trideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole?

The IUPAC name of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[3,5,6-trideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole (CID 171609254) is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[3,5,6-trideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole.

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

The canonical SMILES for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[3,5,6-trideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole is [2H]c1nc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+](-c6c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])cccc6-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6ccccc65)c4)cc32)c([2H])c(C([2H])([2H])C(C)(C)C)c1[2H].

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

The InChIKey is VPABIZXYLUQTIS-OACJJQMSSA-N. The full InChI is InChI=1S/C53H42N4O/c1-53(2,3)35-37-30-31-54-51(32-37)57-47-25-11-10-22-45(47)46-29-28-42(34-50(46)57)58-41-21-14-20-40(33-41)55-36-56(49-27-13-12-26-48(49)55)52-43(38-16-6-4-7-17-38)23-15-24-44(52)39-18-8-5-9-19-39/h4-34H,35H2,1-3H3/i4D,5D,6D,7D,8D,9D,16D,17D,18D,19D,30D,31D,32D,35D2.

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

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[3,5,6-trideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole has a molecular weight of 766.04 g/mol, XLogP of 12.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[3,5,6-trideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 171609254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).