4-tert-butyl-2-[4-[3-(6-tert-butylquinolin-8-yl)-5-methylbenzene-2-id-1-yl]-6-[dideuterio(phenyl)methyl]-1,3-benzothiazol-2-yl]phenol;platinum

C44H41N2OPtS- — CID 177110867

About 4-tert-butyl-2-[4-[3-(6-tert-butylquinolin-8-yl)-5-methylbenzene-2-id-1-yl]-6-[dideuterio(phenyl)methyl]-1,3-benzothiazol-2-yl]phenol;platinum

4-tert-butyl-2-[4-[3-(6-tert-butylquinolin-8-yl)-5-methylbenzene-2-id-1-yl]-6-[dideuterio(phenyl)methyl]-1,3-benzothiazol-2-yl]phenol;platinum (PubChem CID 177110867) has the molecular formula C44H41N2OPtS- and a molecular weight of 842.98 g/mol. Its IUPAC name is 4-tert-butyl-2-[4-[3-(6-tert-butylquinolin-8-yl)-5-methylbenzene-2-id-1-yl]-6-[dideuterio(phenyl)methyl]-1,3-benzothiazol-2-yl]phenol;platinum.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[4-[3-(6-tert-butylquinolin-8-yl)-5-methylbenzene-2-id-1-yl]-6-[dideuterio(phenyl)methyl]-1,3-benzothiazol-2-yl]phenol;platinum
• PubChem CID: 177110867
• Molecular Formula: C44H41N2OPtS-
• Molecular Weight: 842.98 g/mol
• Exact Mass: 842.27
• IUPAC Name: 4-tert-butyl-2-[4-[3-(6-tert-butylquinolin-8-yl)-5-methylbenzene-2-id-1-yl]-6-[dideuterio(phenyl)methyl]-1,3-benzothiazol-2-yl]phenol;platinum
• SMILES: [2H]C([2H])(c1ccccc1)c1cc(-c2[c-]c(-c3cc(C(C)(C)C)cc4cccnc34)cc(C)c2)c2nc(-c3cc(C(C)(C)C)ccc3O)sc2c1.[Pt]
• InChI: InChI=1S/C44H41N2OS.Pt/c1-27-18-31(23-32(19-27)36-26-34(44(5,6)7)24-30-14-11-17-45-40(30)36)35-21-29(20-28-12-9-8-10-13-28)22-39-41(35)46-42(48-39)37-25-33(43(2,3)4)15-16-38(37)47;/h8-19,21-22,24-26,47H,20H2,1-7H3;/q-1;/i20D2
• InChIKey: VMCHEKLRIUTSBF-JFQOYBJMSA-N
• XLogP: 11.84
• TPSA: 46.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.98
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[4-[3-(6-tert-butylquinolin-8-yl)-5-methylbenzene-2-id-1-yl]-6-[dideuterio(phenyl)methyl]-1,3-benzothiazol-2-yl]phenol;platinum?

The IUPAC name of 4-tert-butyl-2-[4-[3-(6-tert-butylquinolin-8-yl)-5-methylbenzene-2-id-1-yl]-6-[dideuterio(phenyl)methyl]-1,3-benzothiazol-2-yl]phenol;platinum (CID 177110867) is 4-tert-butyl-2-[4-[3-(6-tert-butylquinolin-8-yl)-5-methylbenzene-2-id-1-yl]-6-[dideuterio(phenyl)methyl]-1,3-benzothiazol-2-yl]phenol;platinum.

What is the SMILES notation for 4-tert-butyl-2-[4-[3-(6-tert-butylquinolin-8-yl)-5-methylbenzene-2-id-1-yl]-6-[dideuterio(phenyl)methyl]-1,3-benzothiazol-2-yl]phenol;platinum?

The canonical SMILES for 4-tert-butyl-2-[4-[3-(6-tert-butylquinolin-8-yl)-5-methylbenzene-2-id-1-yl]-6-[dideuterio(phenyl)methyl]-1,3-benzothiazol-2-yl]phenol;platinum is [2H]C([2H])(c1ccccc1)c1cc(-c2[c-]c(-c3cc(C(C)(C)C)cc4cccnc34)cc(C)c2)c2nc(-c3cc(C(C)(C)C)ccc3O)sc2c1.[Pt].

What is the InChIKey of 4-tert-butyl-2-[4-[3-(6-tert-butylquinolin-8-yl)-5-methylbenzene-2-id-1-yl]-6-[dideuterio(phenyl)methyl]-1,3-benzothiazol-2-yl]phenol;platinum?

The InChIKey is VMCHEKLRIUTSBF-JFQOYBJMSA-N. The full InChI is InChI=1S/C44H41N2OS.Pt/c1-27-18-31(23-32(19-27)36-26-34(44(5,6)7)24-30-14-11-17-45-40(30)36)35-21-29(20-28-12-9-8-10-13-28)22-39-41(35)46-42(48-39)37-25-33(43(2,3)4)15-16-38(37)47;/h8-19,21-22,24-26,47H,20H2,1-7H3;/q-1;/i20D2;.

What are the key properties of 4-tert-butyl-2-[4-[3-(6-tert-butylquinolin-8-yl)-5-methylbenzene-2-id-1-yl]-6-[dideuterio(phenyl)methyl]-1,3-benzothiazol-2-yl]phenol;platinum?

4-tert-butyl-2-[4-[3-(6-tert-butylquinolin-8-yl)-5-methylbenzene-2-id-1-yl]-6-[dideuterio(phenyl)methyl]-1,3-benzothiazol-2-yl]phenol;platinum has a molecular weight of 842.98 g/mol, XLogP of 11.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[4-[3-(6-tert-butylquinolin-8-yl)-5-methylbenzene-2-id-1-yl]-6-[dideuterio(phenyl)methyl]-1,3-benzothiazol-2-yl]phenol;platinum is sourced from PubChem (CID 177110867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).