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

C58H52N4O — CID 171609816

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

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-(1,1-dideuterio-2,2-dimethylpropyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole (PubChem CID 171609816) has the molecular formula C58H52N4O and a molecular weight of 835.17 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-(1,1-dideuterio-2,2-dimethylpropyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[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]-5-(1,1-dideuterio-2,2-dimethylpropyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole
• PubChem CID: 171609816
• Molecular Formula: C58H52N4O
• Molecular Weight: 835.17 g/mol
• Exact Mass: 834.50
• IUPAC Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-(1,1-dideuterio-2,2-dimethylpropyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-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(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C([2H])([2H])C(C)(C)C)ccn6)c5c4)c3)c3ccc(C([2H])([2H])C(C)(C)C)cc32)c([2H])c1[2H]
• InChI: InChI=1S/C58H52N4O/c1-57(2,3)37-40-27-30-52-54(33-40)61(56-47(42-17-9-7-10-18-42)24-16-25-48(56)43-19-11-8-12-20-43)39-60(52)44-21-15-22-45(35-44)63-46-28-29-50-49-23-13-14-26-51(49)62(53(50)36-46)55-34-41(31-32-59-55)38-58(4,5)6/h7-36H,37-38H2,1-6H3/i7D,8D,9D,10D,11D,12D,17D,18D,19D,20D,37D2,38D2
• InChIKey: RTMDAZGCHPSYNP-CNCSTTMKSA-N
• XLogP: 14.50
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.17
LogP ≤ 5	14.50
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]-5-(1,1-dideuterio-2,2-dimethylpropyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[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]-5-(1,1-dideuterio-2,2-dimethylpropyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole (CID 171609816) is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-(1,1-dideuterio-2,2-dimethylpropyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[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]-5-(1,1-dideuterio-2,2-dimethylpropyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[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]-5-(1,1-dideuterio-2,2-dimethylpropyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-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(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C([2H])([2H])C(C)(C)C)ccn6)c5c4)c3)c3ccc(C([2H])([2H])C(C)(C)C)cc32)c([2H])c1[2H].

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

The InChIKey is RTMDAZGCHPSYNP-CNCSTTMKSA-N. The full InChI is InChI=1S/C58H52N4O/c1-57(2,3)37-40-27-30-52-54(33-40)61(56-47(42-17-9-7-10-18-42)24-16-25-48(56)43-19-11-8-12-20-43)39-60(52)44-21-15-22-45(35-44)63-46-28-29-50-49-23-13-14-26-51(49)62(53(50)36-46)55-34-41(31-32-59-55)38-58(4,5)6/h7-36H,37-38H2,1-6H3/i7D,8D,9D,10D,11D,12D,17D,18D,19D,20D,37D2,38D2.

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

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-(1,1-dideuterio-2,2-dimethylpropyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole has a molecular weight of 835.17 g/mol, XLogP of 14.50, 9 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]-5-(1,1-dideuterio-2,2-dimethylpropyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 171609816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).