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

C61H56N4OPt-2 — CID 171609156

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

2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum (PubChem CID 171609156) has the molecular formula C61H56N4OPt-2 and a molecular weight of 1063.27 g/mol. Its IUPAC name is 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum.

Molecular Properties

• Compound Name: 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
• PubChem CID: 171609156
• Molecular Formula: C61H56N4OPt-2
• Molecular Weight: 1063.27 g/mol
• Exact Mass: 1062.46
• IUPAC Name: 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
• 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)c4ccccc4n5-c4cc(C([2H])([2H])C(C)C)ccn4)ccc3)c3cccc(C)c32)c([2H])c1[2H].[Pt]
• InChI: InChI=1S/C61H56N4O.Pt/c1-40(2)32-42-30-31-62-57(33-42)65-54-26-14-13-23-52(54)53-29-28-49(38-56(53)65)66-48-22-16-21-47(37-48)63-39-64(58-41(3)18-15-27-55(58)63)59-50(43-19-11-10-12-20-43)24-17-25-51(59)44-34-45(60(4,5)6)36-46(35-44)61(7,8)9;/h10-31,33-36,40H,32H2,1-9H3;/q-2;/i10D,11D,12D,19D,20D,32D2
• InChIKey: NHFHIRARZHIWMN-ZNCVIGNISA-N
• XLogP: 15.03
• 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	1063.27
LogP ≤ 5	15.03
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 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum?

The IUPAC name of 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum (CID 171609156) is 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum.

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

The canonical SMILES for 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum 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)c4ccccc4n5-c4cc(C([2H])([2H])C(C)C)ccn4)ccc3)c3cccc(C)c32)c([2H])c1[2H].[Pt].

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

The InChIKey is NHFHIRARZHIWMN-ZNCVIGNISA-N. The full InChI is InChI=1S/C61H56N4O.Pt/c1-40(2)32-42-30-31-62-57(33-42)65-54-26-14-13-23-52(54)53-29-28-49(38-56(53)65)66-48-22-16-21-47(37-48)63-39-64(58-41(3)18-15-27-55(58)63)59-50(43-19-11-10-12-20-43)24-17-25-51(59)44-34-45(60(4,5)6)36-46(35-44)61(7,8)9;/h10-31,33-36,40H,32H2,1-9H3;/q-2;/i10D,11D,12D,19D,20D,32D2;.

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

2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum has a molecular weight of 1063.27 g/mol, XLogP of 15.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 171609156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).