1,2,3,4-tetradeuterio-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-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]carbazole

C60H56N4O — CID 171610845

About 1,2,3,4-tetradeuterio-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-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]carbazole

1,2,3,4-tetradeuterio-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-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]carbazole (PubChem CID 171610845) has the molecular formula C60H56N4O and a molecular weight of 860.20 g/mol. Its IUPAC name is 1,2,3,4-tetradeuterio-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-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4-tetradeuterio-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-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]carbazole
• PubChem CID: 171610845
• Molecular Formula: C60H56N4O
• Molecular Weight: 860.20 g/mol
• Exact Mass: 859.51
• IUPAC Name: 1,2,3,4-tetradeuterio-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-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]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(Oc4ccc5c6c([2H])c([2H])c([2H])c([2H])c6n(-c6cc(C([2H])([2H])C(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C60H56N4O/c1-40(2)32-41-30-31-61-57(33-41)64-53-25-13-12-22-51(53)52-29-28-48(38-56(52)64)65-47-21-16-20-46(37-47)62-39-63(55-27-15-14-26-54(55)62)58-49(42-18-10-9-11-19-42)23-17-24-50(58)43-34-44(59(3,4)5)36-45(35-43)60(6,7)8/h9-31,33-38,40H,32H2,1-8H3/i9D,10D,11D,12D,13D,18D,19D,22D,25D,32D2
• InChIKey: HFFDNYHQUSCWCP-BZPKGUJUSA-N
• XLogP: 15.12
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.20
LogP ≤ 5	15.12
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 1,2,3,4-tetradeuterio-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-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]carbazole?

The IUPAC name of 1,2,3,4-tetradeuterio-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-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]carbazole (CID 171610845) is 1,2,3,4-tetradeuterio-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-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]carbazole.

What is the SMILES notation for 1,2,3,4-tetradeuterio-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-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]carbazole?

The canonical SMILES for 1,2,3,4-tetradeuterio-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-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]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(Oc4ccc5c6c([2H])c([2H])c([2H])c([2H])c6n(-c6cc(C([2H])([2H])C(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 1,2,3,4-tetradeuterio-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-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]carbazole?

The InChIKey is HFFDNYHQUSCWCP-BZPKGUJUSA-N. The full InChI is InChI=1S/C60H56N4O/c1-40(2)32-41-30-31-61-57(33-41)64-53-25-13-12-22-51(53)52-29-28-48(38-56(52)64)65-47-21-16-20-46(37-47)62-39-63(55-27-15-14-26-54(55)62)58-49(42-18-10-9-11-19-42)23-17-24-50(58)43-34-44(59(3,4)5)36-45(35-43)60(6,7)8/h9-31,33-38,40H,32H2,1-8H3/i9D,10D,11D,12D,13D,18D,19D,22D,25D,32D2.

What are the key properties of 1,2,3,4-tetradeuterio-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-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]carbazole?

1,2,3,4-tetradeuterio-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-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]carbazole has a molecular weight of 860.20 g/mol, XLogP of 15.12, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4-tetradeuterio-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-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 171610845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).