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-(1,1-dideuterio-2-methyl-2-phenylpropyl)-5-phenyl-2-pyridinyl]-1H-carbazol-1-ide;platinum

C72H62N4OPt-2 — CID 171610255

About 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-(1,1-dideuterio-2-methyl-2-phenylpropyl)-5-phenyl-2-pyridinyl]-1H-carbazol-1-ide;platinum

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-(1,1-dideuterio-2-methyl-2-phenylpropyl)-5-phenyl-2-pyridinyl]-1H-carbazol-1-ide;platinum (PubChem CID 171610255) has the molecular formula C72H62N4OPt-2 and a molecular weight of 1201.44 g/mol. Its IUPAC name is 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-(1,1-dideuterio-2-methyl-2-phenylpropyl)-5-phenyl-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]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2-methyl-2-phenylpropyl)-5-phenyl-2-pyridinyl]-1H-carbazol-1-ide;platinum
• PubChem CID: 171610255
• Molecular Formula: C72H62N4OPt-2
• Molecular Weight: 1201.44 g/mol
• Exact Mass: 1200.50
• IUPAC Name: 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-(1,1-dideuterio-2-methyl-2-phenylpropyl)-5-phenyl-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)c5ccccc5)c(-c5ccccc5)cn4)ccc3)c3ccccc32)c([2H])c1[2H].[Pt]
• InChI: InChI=1S/C72H62N4O.Pt/c1-70(2,3)54-40-51(41-55(43-54)71(4,5)6)60-34-23-33-59(49-24-12-9-13-25-49)69(60)75-48-74(65-36-20-21-37-66(65)75)56-30-22-31-57(44-56)77-58-38-39-62-61-32-18-19-35-64(61)76(67(62)45-58)68-42-52(46-72(7,8)53-28-16-11-17-29-53)63(47-73-68)50-26-14-10-15-27-50;/h9-43,47H,46H2,1-8H3;/q-2;/i9D,12D,13D,24D,25D,46D2
• InChIKey: UJJYFRSMZQTKAG-HIDWQNKXSA-N
• XLogP: 17.71
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1201.44
LogP ≤ 5	17.71
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]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2-methyl-2-phenylpropyl)-5-phenyl-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]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2-methyl-2-phenylpropyl)-5-phenyl-2-pyridinyl]-1H-carbazol-1-ide;platinum (CID 171610255) is 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-(1,1-dideuterio-2-methyl-2-phenylpropyl)-5-phenyl-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]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2-methyl-2-phenylpropyl)-5-phenyl-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]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2-methyl-2-phenylpropyl)-5-phenyl-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)c5ccccc5)c(-c5ccccc5)cn4)ccc3)c3ccccc32)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]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2-methyl-2-phenylpropyl)-5-phenyl-2-pyridinyl]-1H-carbazol-1-ide;platinum?

The InChIKey is UJJYFRSMZQTKAG-HIDWQNKXSA-N. The full InChI is InChI=1S/C72H62N4O.Pt/c1-70(2,3)54-40-51(41-55(43-54)71(4,5)6)60-34-23-33-59(49-24-12-9-13-25-49)69(60)75-48-74(65-36-20-21-37-66(65)75)56-30-22-31-57(44-56)77-58-38-39-62-61-32-18-19-35-64(61)76(67(62)45-58)68-42-52(46-72(7,8)53-28-16-11-17-29-53)63(47-73-68)50-26-14-10-15-27-50;/h9-43,47H,46H2,1-8H3;/q-2;/i9D,12D,13D,24D,25D,46D2;.

What are the key properties of 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-(1,1-dideuterio-2-methyl-2-phenylpropyl)-5-phenyl-2-pyridinyl]-1H-carbazol-1-ide;platinum?

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-(1,1-dideuterio-2-methyl-2-phenylpropyl)-5-phenyl-2-pyridinyl]-1H-carbazol-1-ide;platinum has a molecular weight of 1201.44 g/mol, XLogP of 17.71, 11 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]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2-methyl-2-phenylpropyl)-5-phenyl-2-pyridinyl]-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 171610255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).