2-[3-[5-tert-butyl-3-[2-tert-butyl-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]-1H-carbazol-1-ide;platinum

C55H52N4OPt-2 — CID 171439239

About 2-[3-[5-tert-butyl-3-[2-tert-butyl-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]-1H-carbazol-1-ide;platinum

2-[3-[5-tert-butyl-3-[2-tert-butyl-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]-1H-carbazol-1-ide;platinum (PubChem CID 171439239) has the molecular formula C55H52N4OPt-2 and a molecular weight of 987.17 g/mol. Its IUPAC name is 2-[3-[5-tert-butyl-3-[2-tert-butyl-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]-1H-carbazol-1-ide;platinum.

Molecular Properties

• Compound Name: 2-[3-[5-tert-butyl-3-[2-tert-butyl-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]-1H-carbazol-1-ide;platinum
• PubChem CID: 171439239
• Molecular Formula: C55H52N4OPt-2
• Molecular Weight: 987.17 g/mol
• Exact Mass: 986.42
• IUPAC Name: 2-[3-[5-tert-butyl-3-[2-tert-butyl-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]-1H-carbazol-1-ide;platinum
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(C(C)(C)C)c2-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C([2H])([2H])C(C)(C)C)ccn4)ccc3)c3ccc(C(C)(C)C)cc32)c([2H])c1[2H].[Pt]
• InChI: InChI=1S/C55H52N4O.Pt/c1-53(2,3)35-37-29-30-56-51(31-37)59-47-24-14-13-21-44(47)45-27-26-42(34-49(45)59)60-41-20-15-19-40(33-41)57-36-58(50-32-39(54(4,5)6)25-28-48(50)57)52-43(38-17-11-10-12-18-38)22-16-23-46(52)55(7,8)9;/h10-32H,35H2,1-9H3;/q-2;/i10D,11D,12D,17D,18D,35D2
• InChIKey: DFURBHLESQBFSU-VMDDKNRRSA-N
• XLogP: 13.44
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.17
LogP ≤ 5	13.44
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-[5-tert-butyl-3-[2-tert-butyl-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]-1H-carbazol-1-ide;platinum?

The IUPAC name of 2-[3-[5-tert-butyl-3-[2-tert-butyl-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]-1H-carbazol-1-ide;platinum (CID 171439239) is 2-[3-[5-tert-butyl-3-[2-tert-butyl-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]-1H-carbazol-1-ide;platinum.

What is the SMILES notation for 2-[3-[5-tert-butyl-3-[2-tert-butyl-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]-1H-carbazol-1-ide;platinum?

The canonical SMILES for 2-[3-[5-tert-butyl-3-[2-tert-butyl-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]-1H-carbazol-1-ide;platinum is [2H]c1c([2H])c([2H])c(-c2cccc(C(C)(C)C)c2-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C([2H])([2H])C(C)(C)C)ccn4)ccc3)c3ccc(C(C)(C)C)cc32)c([2H])c1[2H].[Pt].

What is the InChIKey of 2-[3-[5-tert-butyl-3-[2-tert-butyl-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]-1H-carbazol-1-ide;platinum?

The InChIKey is DFURBHLESQBFSU-VMDDKNRRSA-N. The full InChI is InChI=1S/C55H52N4O.Pt/c1-53(2,3)35-37-29-30-56-51(31-37)59-47-24-14-13-21-44(47)45-27-26-42(34-49(45)59)60-41-20-15-19-40(33-41)57-36-58(50-32-39(54(4,5)6)25-28-48(50)57)52-43(38-17-11-10-12-18-38)22-16-23-46(52)55(7,8)9;/h10-32H,35H2,1-9H3;/q-2;/i10D,11D,12D,17D,18D,35D2;.

What are the key properties of 2-[3-[5-tert-butyl-3-[2-tert-butyl-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]-1H-carbazol-1-ide;platinum?

2-[3-[5-tert-butyl-3-[2-tert-butyl-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]-1H-carbazol-1-ide;platinum has a molecular weight of 987.17 g/mol, XLogP of 13.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-tert-butyl-3-[2-tert-butyl-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]-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 171439239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).