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-(2-methyl-2-phenylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum

C66H58N4OPt-2 — CID 171608944

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-(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]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(2-methyl-2-phenylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum (PubChem CID 171608944) has the molecular formula C66H58N4OPt-2 and a molecular weight of 1123.33 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-(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]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(2-methyl-2-phenylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
• PubChem CID: 171608944
• Molecular Formula: C66H58N4OPt-2
• Molecular Weight: 1123.33 g/mol
• Exact Mass: 1122.46
• 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-(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(CC(C)(C)c5ccccc5)ccn4)ccc3)c3ccccc32)c([2H])c1[2H].[Pt]
• InChI: InChI=1S/C66H58N4O.Pt/c1-64(2,3)49-38-47(39-50(40-49)65(4,5)6)55-29-20-28-54(46-21-11-9-12-22-46)63(55)69-44-68(59-31-17-18-32-60(59)69)51-25-19-26-52(41-51)71-53-33-34-57-56-27-15-16-30-58(56)70(61(57)42-53)62-37-45(35-36-67-62)43-66(7,8)48-23-13-10-14-24-48;/h9-40H,43H2,1-8H3;/q-2;/i9D,11D,12D,21D,22D
• InChIKey: FKFCYNZGBUQSRT-IBFOFZCZSA-N
• XLogP: 16.04
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1123.33
LogP ≤ 5	16.04
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-(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]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(2-methyl-2-phenylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum (CID 171608944) 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-(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]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(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]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(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(CC(C)(C)c5ccccc5)ccn4)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-(2-methyl-2-phenylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum?

The InChIKey is FKFCYNZGBUQSRT-IBFOFZCZSA-N. The full InChI is InChI=1S/C66H58N4O.Pt/c1-64(2,3)49-38-47(39-50(40-49)65(4,5)6)55-29-20-28-54(46-21-11-9-12-22-46)63(55)69-44-68(59-31-17-18-32-60(59)69)51-25-19-26-52(41-51)71-53-33-34-57-56-27-15-16-30-58(56)70(61(57)42-53)62-37-45(35-36-67-62)43-66(7,8)48-23-13-10-14-24-48;/h9-40H,43H2,1-8H3;/q-2;/i9D,11D,12D,21D,22D;.

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-(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]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(2-methyl-2-phenylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum has a molecular weight of 1123.33 g/mol, XLogP of 16.04, 10 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-(2-methyl-2-phenylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 171608944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).