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

C70H59N5O — CID 171610939

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

1,2,3,4,5,6,7,8-octadeuterio-9-[7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazol-3-yl]carbazole (PubChem CID 171610939) has the molecular formula C70H59N5O and a molecular weight of 999.36 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazol-3-yl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazol-3-yl]carbazole
• PubChem CID: 171610939
• Molecular Formula: C70H59N5O
• Molecular Weight: 999.36 g/mol
• Exact Mass: 998.55
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazol-3-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6cc(-n7c8c([2H])c([2H])c([2H])c([2H])c8c8c([2H])c([2H])c([2H])c([2H])c87)ccc6n(-c6cc(CC)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C70H59N5O/c1-8-46-36-37-71-67(38-46)75-63-35-32-52(74-61-28-14-12-24-57(61)58-25-13-15-29-62(58)74)43-60(63)59-34-33-54(44-66(59)75)76-53-23-18-22-51(42-53)72-45-73(65-31-17-16-30-64(65)72)68-55(47-20-10-9-11-21-47)26-19-27-56(68)48-39-49(69(2,3)4)41-50(40-48)70(5,6)7/h9-44H,8H2,1-7H3/i9D,10D,11D,12D,13D,14D,15D,20D,21D,24D,25D,28D,29D
• InChIKey: OQRZACUMLRSTIK-GOHPYMCFSA-N
• XLogP: 17.58
• TPSA: 40.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.36
LogP ≤ 5	17.58
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 1,2,3,4,5,6,7,8-octadeuterio-9-[7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazol-3-yl]carbazole?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazol-3-yl]carbazole (CID 171610939) is 1,2,3,4,5,6,7,8-octadeuterio-9-[7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazol-3-yl]carbazole.

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

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazol-3-yl]carbazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6cc(-n7c8c([2H])c([2H])c([2H])c([2H])c8c8c([2H])c([2H])c([2H])c([2H])c87)ccc6n(-c6cc(CC)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].

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

The InChIKey is OQRZACUMLRSTIK-GOHPYMCFSA-N. The full InChI is InChI=1S/C70H59N5O/c1-8-46-36-37-71-67(38-46)75-63-35-32-52(74-61-28-14-12-24-57(61)58-25-13-15-29-62(58)74)43-60(63)59-34-33-54(44-66(59)75)76-53-23-18-22-51(42-53)72-45-73(65-31-17-16-30-64(65)72)68-55(47-20-10-9-11-21-47)26-19-27-56(68)48-39-49(69(2,3)4)41-50(40-48)70(5,6)7/h9-44H,8H2,1-7H3/i9D,10D,11D,12D,13D,14D,15D,20D,21D,24D,25D,28D,29D.

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

1,2,3,4,5,6,7,8-octadeuterio-9-[7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazol-3-yl]carbazole has a molecular weight of 999.36 g/mol, XLogP of 17.58, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8-octadeuterio-9-[7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazol-3-yl]carbazole is sourced from PubChem (CID 171610939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).