1-methyl-3-[3-[[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]methylsulfanyl]benzene-2-id-1-yl]-2H-imidazol-2-ide;platinum(4+)

C21H20N4PtS — CID 171399699

About 1-methyl-3-[3-[[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]methylsulfanyl]benzene-2-id-1-yl]-2H-imidazol-2-ide;platinum(4+)

1-methyl-3-[3-[[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]methylsulfanyl]benzene-2-id-1-yl]-2H-imidazol-2-ide;platinum(4+) (PubChem CID 171399699) has the molecular formula C21H20N4PtS and a molecular weight of 555.56 g/mol. Its IUPAC name is 1-methyl-3-[3-[[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]methylsulfanyl]benzene-2-id-1-yl]-2H-imidazol-2-ide;platinum(4+).

Molecular Properties

• Compound Name: 1-methyl-3-[3-[[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]methylsulfanyl]benzene-2-id-1-yl]-2H-imidazol-2-ide;platinum(4+)
• PubChem CID: 171399699
• Molecular Formula: C21H20N4PtS
• Molecular Weight: 555.56 g/mol
• Exact Mass: 555.11
• IUPAC Name: 1-methyl-3-[3-[[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]methylsulfanyl]benzene-2-id-1-yl]-2H-imidazol-2-ide;platinum(4+)
• SMILES: CN1C=CN(c2[c-]c(CSc3[c-]c(N4C=CN(C)[CH-]4)ccc3)ccc2)[CH-]1.[Pt+4]
• InChI: InChI=1S/C21H20N4S.Pt/c1-22-9-11-24(16-22)19-6-3-5-18(13-19)15-26-21-8-4-7-20(14-21)25-12-10-23(2)17-25;/h3-12,16-17H,15H2,1-2H3;/q-4;+4
• InChIKey: MYXPUJRAPZXRDX-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 12.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.56
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-[[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]methylsulfanyl]benzene-2-id-1-yl]-2H-imidazol-2-ide;platinum(4+)?

The IUPAC name of 1-methyl-3-[3-[[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]methylsulfanyl]benzene-2-id-1-yl]-2H-imidazol-2-ide;platinum(4+) (CID 171399699) is 1-methyl-3-[3-[[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]methylsulfanyl]benzene-2-id-1-yl]-2H-imidazol-2-ide;platinum(4+).

What is the SMILES notation for 1-methyl-3-[3-[[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]methylsulfanyl]benzene-2-id-1-yl]-2H-imidazol-2-ide;platinum(4+)?

The canonical SMILES for 1-methyl-3-[3-[[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]methylsulfanyl]benzene-2-id-1-yl]-2H-imidazol-2-ide;platinum(4+) is CN1C=CN(c2[c-]c(CSc3[c-]c(N4C=CN(C)[CH-]4)ccc3)ccc2)[CH-]1.[Pt+4].

What is the InChIKey of 1-methyl-3-[3-[[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]methylsulfanyl]benzene-2-id-1-yl]-2H-imidazol-2-ide;platinum(4+)?

The InChIKey is MYXPUJRAPZXRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4S.Pt/c1-22-9-11-24(16-22)19-6-3-5-18(13-19)15-26-21-8-4-7-20(14-21)25-12-10-23(2)17-25;/h3-12,16-17H,15H2,1-2H3;/q-4;+4.

What are the key properties of 1-methyl-3-[3-[[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]methylsulfanyl]benzene-2-id-1-yl]-2H-imidazol-2-ide;platinum(4+)?

1-methyl-3-[3-[[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]methylsulfanyl]benzene-2-id-1-yl]-2H-imidazol-2-ide;platinum(4+) has a molecular weight of 555.56 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-[3-[[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]methylsulfanyl]benzene-2-id-1-yl]-2H-imidazol-2-ide;platinum(4+) is sourced from PubChem (CID 171399699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).