7-[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-2,2-dimethylpropyl)-2-pyridinyl]-8H-pyrido[2,3-b]indol-8-ide;platinum

C60H55N5OPt-2 — CID 171610283

About 7-[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-2,2-dimethylpropyl)-2-pyridinyl]-8H-pyrido[2,3-b]indol-8-ide;platinum

7-[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-2,2-dimethylpropyl)-2-pyridinyl]-8H-pyrido[2,3-b]indol-8-ide;platinum (PubChem CID 171610283) has the molecular formula C60H55N5OPt-2 and a molecular weight of 1064.25 g/mol. Its IUPAC name is 7-[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-2,2-dimethylpropyl)-2-pyridinyl]-8H-pyrido[2,3-b]indol-8-ide;platinum.

Molecular Properties

• Compound Name: 7-[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-2,2-dimethylpropyl)-2-pyridinyl]-8H-pyrido[2,3-b]indol-8-ide;platinum
• PubChem CID: 171610283
• Molecular Formula: C60H55N5OPt-2
• Molecular Weight: 1064.25 g/mol
• Exact Mass: 1063.45
• IUPAC Name: 7-[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-2,2-dimethylpropyl)-2-pyridinyl]-8H-pyrido[2,3-b]indol-8-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)c4cccnc4n5-c4cc(C([2H])([2H])C(C)(C)C)ccn4)ccc3)c3ccccc32)c([2H])c1[2H].[Pt]
• InChI: InChI=1S/C60H55N5O.Pt/c1-58(2,3)38-40-29-31-61-55(32-40)65-54-37-47(27-28-50(54)51-24-17-30-62-57(51)65)66-46-21-15-20-45(36-46)63-39-64(53-26-14-13-25-52(53)63)56-48(41-18-11-10-12-19-41)22-16-23-49(56)42-33-43(59(4,5)6)35-44(34-42)60(7,8)9;/h10-35H,38H2,1-9H3;/q-2;/i10D,11D,12D,18D,19D,38D2
• InChIKey: LEMZHAQFKYDVPH-KKFNBBRZSA-N
• XLogP: 14.50
• TPSA: 48.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1064.25
LogP ≤ 5	14.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 7-[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-2,2-dimethylpropyl)-2-pyridinyl]-8H-pyrido[2,3-b]indol-8-ide;platinum?

The IUPAC name of 7-[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-2,2-dimethylpropyl)-2-pyridinyl]-8H-pyrido[2,3-b]indol-8-ide;platinum (CID 171610283) is 7-[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-2,2-dimethylpropyl)-2-pyridinyl]-8H-pyrido[2,3-b]indol-8-ide;platinum.

What is the SMILES notation for 7-[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-2,2-dimethylpropyl)-2-pyridinyl]-8H-pyrido[2,3-b]indol-8-ide;platinum?

The canonical SMILES for 7-[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-2,2-dimethylpropyl)-2-pyridinyl]-8H-pyrido[2,3-b]indol-8-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)c4cccnc4n5-c4cc(C([2H])([2H])C(C)(C)C)ccn4)ccc3)c3ccccc32)c([2H])c1[2H].[Pt].

What is the InChIKey of 7-[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-2,2-dimethylpropyl)-2-pyridinyl]-8H-pyrido[2,3-b]indol-8-ide;platinum?

The InChIKey is LEMZHAQFKYDVPH-KKFNBBRZSA-N. The full InChI is InChI=1S/C60H55N5O.Pt/c1-58(2,3)38-40-29-31-61-55(32-40)65-54-37-47(27-28-50(54)51-24-17-30-62-57(51)65)66-46-21-15-20-45(36-46)63-39-64(53-26-14-13-25-52(53)63)56-48(41-18-11-10-12-19-41)22-16-23-49(56)42-33-43(59(4,5)6)35-44(34-42)60(7,8)9;/h10-35H,38H2,1-9H3;/q-2;/i10D,11D,12D,18D,19D,38D2;.

What are the key properties of 7-[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-2,2-dimethylpropyl)-2-pyridinyl]-8H-pyrido[2,3-b]indol-8-ide;platinum?

7-[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-2,2-dimethylpropyl)-2-pyridinyl]-8H-pyrido[2,3-b]indol-8-ide;platinum has a molecular weight of 1064.25 g/mol, XLogP of 14.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[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-2,2-dimethylpropyl)-2-pyridinyl]-8H-pyrido[2,3-b]indol-8-ide;platinum is sourced from PubChem (CID 171610283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).