4-tert-butyl-2-[7-[3-(3-phenyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-6H-[1]benzothiolo[4,5-g][1]benzothiol-6-id-5-yl]pyridine;platinum

C38H28N3OPtS2-3 — CID 177293163

About 4-tert-butyl-2-[7-[3-(3-phenyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-6H-[1]benzothiolo[4,5-g][1]benzothiol-6-id-5-yl]pyridine;platinum

4-tert-butyl-2-[7-[3-(3-phenyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-6H-[1]benzothiolo[4,5-g][1]benzothiol-6-id-5-yl]pyridine;platinum (PubChem CID 177293163) has the molecular formula C38H28N3OPtS2-3 and a molecular weight of 801.87 g/mol. Its IUPAC name is 4-tert-butyl-2-[7-[3-(3-phenyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-6H-[1]benzothiolo[4,5-g][1]benzothiol-6-id-5-yl]pyridine;platinum.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[7-[3-(3-phenyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-6H-[1]benzothiolo[4,5-g][1]benzothiol-6-id-5-yl]pyridine;platinum
• PubChem CID: 177293163
• Molecular Formula: C38H28N3OPtS2-3
• Molecular Weight: 801.87 g/mol
• Exact Mass: 801.13
• IUPAC Name: 4-tert-butyl-2-[7-[3-(3-phenyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-6H-[1]benzothiolo[4,5-g][1]benzothiol-6-id-5-yl]pyridine;platinum
• SMILES: CC(C)(C)c1ccnc(-c2cc3c4ccsc4ccc3c3sc(Oc4[c-]c(N5C=CN(c6ccccc6)[CH-]5)ccc4)[c-]c23)c1.[Pt]
• InChI: InChI=1S/C38H28N3OS2.Pt/c1-38(2,3)25-14-16-39-34(20-25)32-22-31-29-15-19-43-35(29)13-12-30(31)37-33(32)23-36(44-37)42-28-11-7-10-27(21-28)41-18-17-40(24-41)26-8-5-4-6-9-26;/h4-20,22,24H,1-3H3;/q-3
• InChIKey: RQYAJQLVPRAJCW-UHFFFAOYSA-N
• XLogP: 10.94
• TPSA: 28.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.87
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[7-[3-(3-phenyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-6H-[1]benzothiolo[4,5-g][1]benzothiol-6-id-5-yl]pyridine;platinum?

The IUPAC name of 4-tert-butyl-2-[7-[3-(3-phenyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-6H-[1]benzothiolo[4,5-g][1]benzothiol-6-id-5-yl]pyridine;platinum (CID 177293163) is 4-tert-butyl-2-[7-[3-(3-phenyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-6H-[1]benzothiolo[4,5-g][1]benzothiol-6-id-5-yl]pyridine;platinum.

What is the SMILES notation for 4-tert-butyl-2-[7-[3-(3-phenyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-6H-[1]benzothiolo[4,5-g][1]benzothiol-6-id-5-yl]pyridine;platinum?

The canonical SMILES for 4-tert-butyl-2-[7-[3-(3-phenyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-6H-[1]benzothiolo[4,5-g][1]benzothiol-6-id-5-yl]pyridine;platinum is CC(C)(C)c1ccnc(-c2cc3c4ccsc4ccc3c3sc(Oc4[c-]c(N5C=CN(c6ccccc6)[CH-]5)ccc4)[c-]c23)c1.[Pt].

What is the InChIKey of 4-tert-butyl-2-[7-[3-(3-phenyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-6H-[1]benzothiolo[4,5-g][1]benzothiol-6-id-5-yl]pyridine;platinum?

The InChIKey is RQYAJQLVPRAJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N3OS2.Pt/c1-38(2,3)25-14-16-39-34(20-25)32-22-31-29-15-19-43-35(29)13-12-30(31)37-33(32)23-36(44-37)42-28-11-7-10-27(21-28)41-18-17-40(24-41)26-8-5-4-6-9-26;/h4-20,22,24H,1-3H3;/q-3;.

What are the key properties of 4-tert-butyl-2-[7-[3-(3-phenyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-6H-[1]benzothiolo[4,5-g][1]benzothiol-6-id-5-yl]pyridine;platinum?

4-tert-butyl-2-[7-[3-(3-phenyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-6H-[1]benzothiolo[4,5-g][1]benzothiol-6-id-5-yl]pyridine;platinum has a molecular weight of 801.87 g/mol, XLogP of 10.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[7-[3-(3-phenyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-6H-[1]benzothiolo[4,5-g][1]benzothiol-6-id-5-yl]pyridine;platinum is sourced from PubChem (CID 177293163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).