platinum;5,6,7,8-tetradeuterio-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(3-methylbutan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide

C61H56N4OPt-2 — CID 171609412

About platinum;5,6,7,8-tetradeuterio-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(3-methylbutan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide

platinum;5,6,7,8-tetradeuterio-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(3-methylbutan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide (PubChem CID 171609412) has the molecular formula C61H56N4OPt-2 and a molecular weight of 1065.28 g/mol. Its IUPAC name is platinum;5,6,7,8-tetradeuterio-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(3-methylbutan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide.

Molecular Properties

• Compound Name: platinum;5,6,7,8-tetradeuterio-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(3-methylbutan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide
• PubChem CID: 171609412
• Molecular Formula: C61H56N4OPt-2
• Molecular Weight: 1065.28 g/mol
• Exact Mass: 1064.47
• IUPAC Name: platinum;5,6,7,8-tetradeuterio-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(3-methylbutan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4c([2H])c([2H])c([2H])c([2H])c4n5-c4cc(C(C)C(C)C)ccn4)ccc3)c3ccccc32)c([2H])c1[2H].[Pt]
• InChI: InChI=1S/C61H56N4O.Pt/c1-40(2)41(3)43-31-32-62-58(35-43)65-54-26-14-13-23-52(54)53-30-29-49(38-57(53)65)66-48-22-17-21-47(37-48)63-39-64(56-28-16-15-27-55(56)63)59-50(42-19-11-10-12-20-42)24-18-25-51(59)44-33-45(60(4,5)6)36-46(34-44)61(7,8)9;/h10-36,40-41H,1-9H3;/q-2;/i10D,11D,12D,13D,14D,19D,20D,23D,26D
• InChIKey: BJEARZBZXYMXKY-CUCHQNEGSA-N
• XLogP: 15.28
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1065.28
LogP ≤ 5	15.28
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 platinum;5,6,7,8-tetradeuterio-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(3-methylbutan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide?

The IUPAC name of platinum;5,6,7,8-tetradeuterio-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(3-methylbutan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide (CID 171609412) is platinum;5,6,7,8-tetradeuterio-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(3-methylbutan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide.

What is the SMILES notation for platinum;5,6,7,8-tetradeuterio-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(3-methylbutan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide?

The canonical SMILES for platinum;5,6,7,8-tetradeuterio-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(3-methylbutan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide is [2H]c1c([2H])c([2H])c(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4c([2H])c([2H])c([2H])c([2H])c4n5-c4cc(C(C)C(C)C)ccn4)ccc3)c3ccccc32)c([2H])c1[2H].[Pt].

What is the InChIKey of platinum;5,6,7,8-tetradeuterio-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(3-methylbutan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide?

The InChIKey is BJEARZBZXYMXKY-CUCHQNEGSA-N. The full InChI is InChI=1S/C61H56N4O.Pt/c1-40(2)41(3)43-31-32-62-58(35-43)65-54-26-14-13-23-52(54)53-30-29-49(38-57(53)65)66-48-22-17-21-47(37-48)63-39-64(56-28-16-15-27-55(56)63)59-50(42-19-11-10-12-20-42)24-18-25-51(59)44-33-45(60(4,5)6)36-46(34-44)61(7,8)9;/h10-36,40-41H,1-9H3;/q-2;/i10D,11D,12D,13D,14D,19D,20D,23D,26D;.

What are the key properties of platinum;5,6,7,8-tetradeuterio-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(3-methylbutan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide?

platinum;5,6,7,8-tetradeuterio-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(3-methylbutan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide has a molecular weight of 1065.28 g/mol, XLogP of 15.28, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for platinum;5,6,7,8-tetradeuterio-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(3-methylbutan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide is sourced from PubChem (CID 171609412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).