9-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazol-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole

C62H43N5O — CID 171609081

About 9-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazol-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole

9-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazol-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole (PubChem CID 171609081) has the molecular formula C62H43N5O and a molecular weight of 892.17 g/mol. Its IUPAC name is 9-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazol-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole.

Molecular Properties

• Compound Name: 9-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazol-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
• PubChem CID: 171609081
• Molecular Formula: C62H43N5O
• Molecular Weight: 892.17 g/mol
• Exact Mass: 891.46
• IUPAC Name: 9-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazol-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4cc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c5c6ccccc6n(-c6cc(CC)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C62H43N5O/c1-2-42-35-36-63-60(37-42)67-55-32-14-11-27-52(55)61-58(66-53-30-12-9-25-50(53)51-26-10-13-31-54(51)66)39-47(40-59(61)67)68-46-24-17-23-45(38-46)64-41-65(57-34-16-15-33-56(57)64)62-48(43-19-5-3-6-20-43)28-18-29-49(62)44-21-7-4-8-22-44/h3-40H,2H2,1H3/i3D,4D,5D,6D,7D,8D,9D,10D,12D,13D,19D,20D,21D,22D,25D,26D,30D,31D
• InChIKey: ZVKSZJWQQXBOLY-OYDITUBYSA-N
• XLogP: 14.99
• TPSA: 40.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.17
LogP ≤ 5	14.99
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 9-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazol-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole?

The IUPAC name of 9-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazol-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole (CID 171609081) is 9-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazol-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole.

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

The canonical SMILES for 9-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazol-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4cc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c5c6ccccc6n(-c6cc(CC)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].

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

The InChIKey is ZVKSZJWQQXBOLY-OYDITUBYSA-N. The full InChI is InChI=1S/C62H43N5O/c1-2-42-35-36-63-60(37-42)67-55-32-14-11-27-52(55)61-58(66-53-30-12-9-25-50(53)51-26-10-13-31-54(51)66)39-47(40-59(61)67)68-46-24-17-23-45(38-46)64-41-65(57-34-16-15-33-56(57)64)62-48(43-19-5-3-6-20-43)28-18-29-49(62)44-21-7-4-8-22-44/h3-40H,2H2,1H3/i3D,4D,5D,6D,7D,8D,9D,10D,12D,13D,19D,20D,21D,22D,25D,26D,30D,31D.

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

9-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazol-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole has a molecular weight of 892.17 g/mol, XLogP of 14.99, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazol-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole is sourced from PubChem (CID 171609081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).