5-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]-1,2,3,4,7,8,9,10-octadeuteriobenzimidazolo[1,2-a]benzimidazole

C65H47N7O — CID 167379485

About 5-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]-1,2,3,4,7,8,9,10-octadeuteriobenzimidazolo[1,2-a]benzimidazole

5-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]-1,2,3,4,7,8,9,10-octadeuteriobenzimidazolo[1,2-a]benzimidazole (PubChem CID 167379485) has the molecular formula C65H47N7O and a molecular weight of 960.25 g/mol. Its IUPAC name is 5-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]-1,2,3,4,7,8,9,10-octadeuteriobenzimidazolo[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: 5-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]-1,2,3,4,7,8,9,10-octadeuteriobenzimidazolo[1,2-a]benzimidazole
• PubChem CID: 167379485
• Molecular Formula: C65H47N7O
• Molecular Weight: 960.25 g/mol
• Exact Mass: 959.50
• IUPAC Name: 5-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]-1,2,3,4,7,8,9,10-octadeuteriobenzimidazolo[1,2-a]benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6cc(-n7c8c([2H])c([2H])c([2H])c([2H])c8n8c9c([2H])c([2H])c([2H])c([2H])c9nc78)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C65H47N7O/c1-65(2,3)45-36-37-66-62(38-45)71-55-35-32-47(70-59-30-14-15-31-60(59)72-56-27-11-10-26-54(56)67-64(70)72)40-53(55)52-34-33-49(41-61(52)71)73-48-23-16-22-46(39-48)68-42-69(58-29-13-12-28-57(58)68)63-50(43-18-6-4-7-19-43)24-17-25-51(63)44-20-8-5-9-21-44/h4-41H,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,14D,15D,18D,19D,20D,21D,26D,27D,30D,31D
• InChIKey: MWLSRWSHFHUXIY-UADVARDCSA-N
• XLogP: 15.37
• TPSA: 58.09 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.25
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 5-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]-1,2,3,4,7,8,9,10-octadeuteriobenzimidazolo[1,2-a]benzimidazole?

The IUPAC name of 5-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]-1,2,3,4,7,8,9,10-octadeuteriobenzimidazolo[1,2-a]benzimidazole (CID 167379485) is 5-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]-1,2,3,4,7,8,9,10-octadeuteriobenzimidazolo[1,2-a]benzimidazole.

What is the SMILES notation for 5-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]-1,2,3,4,7,8,9,10-octadeuteriobenzimidazolo[1,2-a]benzimidazole?

The canonical SMILES for 5-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]-1,2,3,4,7,8,9,10-octadeuteriobenzimidazolo[1,2-a]benzimidazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6cc(-n7c8c([2H])c([2H])c([2H])c([2H])c8n8c9c([2H])c([2H])c([2H])c([2H])c9nc78)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 5-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]-1,2,3,4,7,8,9,10-octadeuteriobenzimidazolo[1,2-a]benzimidazole?

The InChIKey is MWLSRWSHFHUXIY-UADVARDCSA-N. The full InChI is InChI=1S/C65H47N7O/c1-65(2,3)45-36-37-66-62(38-45)71-55-35-32-47(70-59-30-14-15-31-60(59)72-56-27-11-10-26-54(56)67-64(70)72)40-53(55)52-34-33-49(41-61(52)71)73-48-23-16-22-46(39-48)68-42-69(58-29-13-12-28-57(58)68)63-50(43-18-6-4-7-19-43)24-17-25-51(63)44-20-8-5-9-21-44/h4-41H,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,14D,15D,18D,19D,20D,21D,26D,27D,30D,31D.

What are the key properties of 5-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]-1,2,3,4,7,8,9,10-octadeuteriobenzimidazolo[1,2-a]benzimidazole?

5-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]-1,2,3,4,7,8,9,10-octadeuteriobenzimidazolo[1,2-a]benzimidazole has a molecular weight of 960.25 g/mol, XLogP of 15.37, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]-1,2,3,4,7,8,9,10-octadeuteriobenzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 167379485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).