1-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;platinum

C52H37N3OPtS-2 — CID 154594765

About 1-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;platinum

1-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;platinum (PubChem CID 154594765) has the molecular formula C52H37N3OPtS-2 and a molecular weight of 957.09 g/mol. Its IUPAC name is 1-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;platinum.

Molecular Properties

• Compound Name: 1-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;platinum
• PubChem CID: 154594765
• Molecular Formula: C52H37N3OPtS-2
• Molecular Weight: 957.09 g/mol
• Exact Mass: 956.29
• IUPAC Name: 1-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;platinum
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c(-c5nccc6c5sc5c(CC(C)C)cccc56)ccc4)ccc3)c3ccccc32)c([2H])c1[2H].[Pt]
• InChI: InChI=1S/C52H37N3OS.Pt/c1-35(2)31-39-20-12-26-45-46-29-30-53-49(52(46)57-51(39)45)38-19-11-22-41(32-38)56-42-23-13-21-40(33-42)54-34-55(48-28-10-9-27-47(48)54)50-43(36-15-5-3-6-16-36)24-14-25-44(50)37-17-7-4-8-18-37;/h3-30,35H,31H2,1-2H3;/q-2;/i3D,4D,5D,6D,7D,8D,15D,16D,17D,18D
• InChIKey: JTDCJACVKJBODC-NNBZJNDHSA-N
• XLogP: 13.06
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.09
LogP ≤ 5	13.06
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 1-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;platinum?

The IUPAC name of 1-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;platinum (CID 154594765) is 1-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;platinum.

What is the SMILES notation for 1-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;platinum?

The canonical SMILES for 1-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;platinum is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c(-c5nccc6c5sc5c(CC(C)C)cccc56)ccc4)ccc3)c3ccccc32)c([2H])c1[2H].[Pt].

What is the InChIKey of 1-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;platinum?

The InChIKey is JTDCJACVKJBODC-NNBZJNDHSA-N. The full InChI is InChI=1S/C52H37N3OS.Pt/c1-35(2)31-39-20-12-26-45-46-29-30-53-49(52(46)57-51(39)45)38-19-11-22-41(32-38)56-42-23-13-21-40(33-42)54-34-55(48-28-10-9-27-47(48)54)50-43(36-15-5-3-6-16-36)24-14-25-44(50)37-17-7-4-8-18-37;/h3-30,35H,31H2,1-2H3;/q-2;/i3D,4D,5D,6D,7D,8D,15D,16D,17D,18D;.

What are the key properties of 1-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;platinum?

1-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;platinum has a molecular weight of 957.09 g/mol, XLogP of 13.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;platinum is sourced from PubChem (CID 154594765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).