4-tert-butyl-2-[4-[3-(6-tert-butylquinolin-8-yl)-4-methylbenzene-2-id-1-yl]-6-(2,4,6-trimethylphenyl)-1,3-benzoxazol-2-yl]phenol;platinum

C46H45N2O2Pt- — CID 177110033

About 4-tert-butyl-2-[4-[3-(6-tert-butylquinolin-8-yl)-4-methylbenzene-2-id-1-yl]-6-(2,4,6-trimethylphenyl)-1,3-benzoxazol-2-yl]phenol;platinum

4-tert-butyl-2-[4-[3-(6-tert-butylquinolin-8-yl)-4-methylbenzene-2-id-1-yl]-6-(2,4,6-trimethylphenyl)-1,3-benzoxazol-2-yl]phenol;platinum (PubChem CID 177110033) has the molecular formula C46H45N2O2Pt- and a molecular weight of 852.96 g/mol. Its IUPAC name is 4-tert-butyl-2-[4-[3-(6-tert-butylquinolin-8-yl)-4-methylbenzene-2-id-1-yl]-6-(2,4,6-trimethylphenyl)-1,3-benzoxazol-2-yl]phenol;platinum.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[4-[3-(6-tert-butylquinolin-8-yl)-4-methylbenzene-2-id-1-yl]-6-(2,4,6-trimethylphenyl)-1,3-benzoxazol-2-yl]phenol;platinum
• PubChem CID: 177110033
• Molecular Formula: C46H45N2O2Pt-
• Molecular Weight: 852.96 g/mol
• Exact Mass: 852.31
• IUPAC Name: 4-tert-butyl-2-[4-[3-(6-tert-butylquinolin-8-yl)-4-methylbenzene-2-id-1-yl]-6-(2,4,6-trimethylphenyl)-1,3-benzoxazol-2-yl]phenol;platinum
• SMILES: Cc1cc(C)c(-c2cc(-c3[c-]c(-c4cc(C(C)(C)C)cc5cccnc45)c(C)cc3)c3nc(-c4cc(C(C)(C)C)ccc4O)oc3c2)c(C)c1.[Pt]
• InChI: InChI=1S/C46H45N2O2.Pt/c1-26-18-28(3)41(29(4)19-26)32-22-36(43-40(23-32)50-44(48-43)38-24-33(45(5,6)7)15-16-39(38)49)30-14-13-27(2)35(21-30)37-25-34(46(8,9)10)20-31-12-11-17-47-42(31)37;/h11-20,22-25,49H,1-10H3;/q-1
• InChIKey: HUKDEJHACXCRKL-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 59.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.96
LogP ≤ 5	12.38
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)-4-methylbenzene-2-id-1-yl]-6-(2,4,6-trimethylphenyl)-1,3-benzoxazol-2-yl]phenol;platinum?

The IUPAC name of 4-tert-butyl-2-[4-[3-(6-tert-butylquinolin-8-yl)-4-methylbenzene-2-id-1-yl]-6-(2,4,6-trimethylphenyl)-1,3-benzoxazol-2-yl]phenol;platinum (CID 177110033) is 4-tert-butyl-2-[4-[3-(6-tert-butylquinolin-8-yl)-4-methylbenzene-2-id-1-yl]-6-(2,4,6-trimethylphenyl)-1,3-benzoxazol-2-yl]phenol;platinum.

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

The canonical SMILES for 4-tert-butyl-2-[4-[3-(6-tert-butylquinolin-8-yl)-4-methylbenzene-2-id-1-yl]-6-(2,4,6-trimethylphenyl)-1,3-benzoxazol-2-yl]phenol;platinum is Cc1cc(C)c(-c2cc(-c3[c-]c(-c4cc(C(C)(C)C)cc5cccnc45)c(C)cc3)c3nc(-c4cc(C(C)(C)C)ccc4O)oc3c2)c(C)c1.[Pt].

What is the InChIKey of 4-tert-butyl-2-[4-[3-(6-tert-butylquinolin-8-yl)-4-methylbenzene-2-id-1-yl]-6-(2,4,6-trimethylphenyl)-1,3-benzoxazol-2-yl]phenol;platinum?

The InChIKey is HUKDEJHACXCRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45N2O2.Pt/c1-26-18-28(3)41(29(4)19-26)32-22-36(43-40(23-32)50-44(48-43)38-24-33(45(5,6)7)15-16-39(38)49)30-14-13-27(2)35(21-30)37-25-34(46(8,9)10)20-31-12-11-17-47-42(31)37;/h11-20,22-25,49H,1-10H3;/q-1;.

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

4-tert-butyl-2-[4-[3-(6-tert-butylquinolin-8-yl)-4-methylbenzene-2-id-1-yl]-6-(2,4,6-trimethylphenyl)-1,3-benzoxazol-2-yl]phenol;platinum has a molecular weight of 852.96 g/mol, XLogP of 12.38, 4 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)-4-methylbenzene-2-id-1-yl]-6-(2,4,6-trimethylphenyl)-1,3-benzoxazol-2-yl]phenol;platinum is sourced from PubChem (CID 177110033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).