4-tert-butyl-2-[2-[3-[3-(trideuteriomethyl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-3H-thieno[2,3-g][1]benzothiol-3-id-4-yl]pyridine;platinum

C29H24N3OPtS2-3 — CID 177293277

About 4-tert-butyl-2-[2-[3-[3-(trideuteriomethyl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-3H-thieno[2,3-g][1]benzothiol-3-id-4-yl]pyridine;platinum

4-tert-butyl-2-[2-[3-[3-(trideuteriomethyl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-3H-thieno[2,3-g][1]benzothiol-3-id-4-yl]pyridine;platinum (PubChem CID 177293277) has the molecular formula C29H24N3OPtS2-3 and a molecular weight of 692.76 g/mol. Its IUPAC name is 4-tert-butyl-2-[2-[3-[3-(trideuteriomethyl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-3H-thieno[2,3-g][1]benzothiol-3-id-4-yl]pyridine;platinum.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[2-[3-[3-(trideuteriomethyl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-3H-thieno[2,3-g][1]benzothiol-3-id-4-yl]pyridine;platinum
• PubChem CID: 177293277
• Molecular Formula: C29H24N3OPtS2-3
• Molecular Weight: 692.76 g/mol
• Exact Mass: 692.12
• IUPAC Name: 4-tert-butyl-2-[2-[3-[3-(trideuteriomethyl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-3H-thieno[2,3-g][1]benzothiol-3-id-4-yl]pyridine;platinum
• SMILES: [2H]C([2H])([2H])N1C=CN(c2[c-]c(Oc3[c-]c4c(-c5cc(C(C)(C)C)ccn5)cc5sccc5c4s3)ccc2)[CH-]1.[Pt]
• InChI: InChI=1S/C29H24N3OS2.Pt/c1-29(2,3)19-8-10-30-25(14-19)23-16-26-22(9-13-34-26)28-24(23)17-27(35-28)33-21-7-5-6-20(15-21)32-12-11-31(4)18-32;/h5-14,16,18H,1-4H3;/q-3;/i4D3
• InChIKey: JVBXHUABFSPJBJ-NXIGQQGZSA-N
• XLogP: 8.21
• TPSA: 28.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.76
LogP ≤ 5	8.21
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-[2-[3-[3-(trideuteriomethyl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-3H-thieno[2,3-g][1]benzothiol-3-id-4-yl]pyridine;platinum?

The IUPAC name of 4-tert-butyl-2-[2-[3-[3-(trideuteriomethyl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-3H-thieno[2,3-g][1]benzothiol-3-id-4-yl]pyridine;platinum (CID 177293277) is 4-tert-butyl-2-[2-[3-[3-(trideuteriomethyl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-3H-thieno[2,3-g][1]benzothiol-3-id-4-yl]pyridine;platinum.

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

The canonical SMILES for 4-tert-butyl-2-[2-[3-[3-(trideuteriomethyl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-3H-thieno[2,3-g][1]benzothiol-3-id-4-yl]pyridine;platinum is [2H]C([2H])([2H])N1C=CN(c2[c-]c(Oc3[c-]c4c(-c5cc(C(C)(C)C)ccn5)cc5sccc5c4s3)ccc2)[CH-]1.[Pt].

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

The InChIKey is JVBXHUABFSPJBJ-NXIGQQGZSA-N. The full InChI is InChI=1S/C29H24N3OS2.Pt/c1-29(2,3)19-8-10-30-25(14-19)23-16-26-22(9-13-34-26)28-24(23)17-27(35-28)33-21-7-5-6-20(15-21)32-12-11-31(4)18-32;/h5-14,16,18H,1-4H3;/q-3;/i4D3;.

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

4-tert-butyl-2-[2-[3-[3-(trideuteriomethyl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-3H-thieno[2,3-g][1]benzothiol-3-id-4-yl]pyridine;platinum has a molecular weight of 692.76 g/mol, XLogP of 8.21, 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-[2-[3-[3-(trideuteriomethyl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-3H-thieno[2,3-g][1]benzothiol-3-id-4-yl]pyridine;platinum is sourced from PubChem (CID 177293277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).