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

C65H64N4OPt-2 — CID 171426785

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

2-[3-[3-(2,6-ditert-butylphenyl)-6-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum (PubChem CID 171426785) has the molecular formula C65H64N4OPt-2 and a molecular weight of 1120.38 g/mol. Its IUPAC name is 2-[3-[3-(2,6-ditert-butylphenyl)-6-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum.

Molecular Properties

• Compound Name: 2-[3-[3-(2,6-ditert-butylphenyl)-6-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
• PubChem CID: 171426785
• Molecular Formula: C65H64N4OPt-2
• Molecular Weight: 1120.38 g/mol
• Exact Mass: 1119.52
• IUPAC Name: 2-[3-[3-(2,6-ditert-butylphenyl)-6-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
• SMILES: [2H]c1c([2H])c([2H])c(-c2cnc(-n3c4[c-]c(Oc5[c-]c(-n6[c-][n+](-c7c(C(C)(C)C)cccc7C(C)(C)C)c7ccc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc76)ccc5)ccc4c4ccccc43)cc2C([2H])([2H])[2H])c([2H])c1[2H].[Pt]
• InChI: InChI=1S/C65H64N4O.Pt/c1-42-33-60(66-40-53(42)43-21-15-14-16-22-43)69-56-28-18-17-25-51(56)52-31-30-50(39-58(52)69)70-49-24-19-23-48(38-49)67-41-68(61-54(64(8,9)10)26-20-27-55(61)65(11,12)13)57-32-29-44(36-59(57)67)45-34-46(62(2,3)4)37-47(35-45)63(5,6)7;/h14-37,40H,1-13H3;/q-2;/i1D3,14D,15D,16D,21D,22D
• InChIKey: RJERQCZFSUWCLS-WLYZQJBWSA-N
• XLogP: 16.42
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1120.38
LogP ≤ 5	16.42
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-(2,6-ditert-butylphenyl)-6-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum?

The IUPAC name of 2-[3-[3-(2,6-ditert-butylphenyl)-6-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum (CID 171426785) is 2-[3-[3-(2,6-ditert-butylphenyl)-6-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum.

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

The canonical SMILES for 2-[3-[3-(2,6-ditert-butylphenyl)-6-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum is [2H]c1c([2H])c([2H])c(-c2cnc(-n3c4[c-]c(Oc5[c-]c(-n6[c-][n+](-c7c(C(C)(C)C)cccc7C(C)(C)C)c7ccc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc76)ccc5)ccc4c4ccccc43)cc2C([2H])([2H])[2H])c([2H])c1[2H].[Pt].

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

The InChIKey is RJERQCZFSUWCLS-WLYZQJBWSA-N. The full InChI is InChI=1S/C65H64N4O.Pt/c1-42-33-60(66-40-53(42)43-21-15-14-16-22-43)69-56-28-18-17-25-51(56)52-31-30-50(39-58(52)69)70-49-24-19-23-48(38-49)67-41-68(61-54(64(8,9)10)26-20-27-55(61)65(11,12)13)57-32-29-44(36-59(57)67)45-34-46(62(2,3)4)37-47(35-45)63(5,6)7;/h14-37,40H,1-13H3;/q-2;/i1D3,14D,15D,16D,21D,22D;.

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

2-[3-[3-(2,6-ditert-butylphenyl)-6-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum has a molecular weight of 1120.38 g/mol, XLogP of 16.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(2,6-ditert-butylphenyl)-6-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 171426785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).