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

C72H62N4OPt-2 — CID 171609749

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

2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2-methyl-2-phenylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum (PubChem CID 171609749) 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]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2-methyl-2-phenylpropyl)-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]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2-methyl-2-phenylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
• PubChem CID: 171609749
• 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]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2-methyl-2-phenylpropyl)-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)ccn4)ccc3)c3cc(-c4ccccc4)ccc32)c([2H])c1[2H].[Pt]
• InChI: InChI=1S/C72H62N4O.Pt/c1-70(2,3)55-41-53(42-56(44-55)71(4,5)6)61-32-21-31-60(51-24-14-10-15-25-51)69(61)75-48-74(67-43-52(34-37-65(67)75)50-22-12-9-13-23-50)57-28-20-29-58(45-57)77-59-35-36-63-62-30-18-19-33-64(62)76(66(63)46-59)68-40-49(38-39-73-68)47-72(7,8)54-26-16-11-17-27-54;/h9-44H,47H2,1-8H3;/q-2;/i10D,14D,15D,24D,25D,47D2
• InChIKey: RNDOUHUHYHBRHK-VDZJPCKISA-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]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2-methyl-2-phenylpropyl)-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]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2-methyl-2-phenylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum (CID 171609749) is 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2-methyl-2-phenylpropyl)-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]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2-methyl-2-phenylpropyl)-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]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2-methyl-2-phenylpropyl)-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)ccn4)ccc3)c3cc(-c4ccccc4)ccc32)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]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2-methyl-2-phenylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum?

The InChIKey is RNDOUHUHYHBRHK-VDZJPCKISA-N. The full InChI is InChI=1S/C72H62N4O.Pt/c1-70(2,3)55-41-53(42-56(44-55)71(4,5)6)61-32-21-31-60(51-24-14-10-15-25-51)69(61)75-48-74(67-43-52(34-37-65(67)75)50-22-12-9-13-23-50)57-28-20-29-58(45-57)77-59-35-36-63-62-30-18-19-33-64(62)76(66(63)46-59)68-40-49(38-39-73-68)47-72(7,8)54-26-16-11-17-27-54;/h9-44H,47H2,1-8H3;/q-2;/i10D,14D,15D,24D,25D,47D2;.

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

2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2-methyl-2-phenylpropyl)-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]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2-methyl-2-phenylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 171609749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).