2-[4-[3-(6-tert-butyl-4-phenylquinolin-8-yl)-5-methylbenzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum

C39H31N2O2Pt- — CID 177110229

About 2-[4-[3-(6-tert-butyl-4-phenylquinolin-8-yl)-5-methylbenzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum

2-[4-[3-(6-tert-butyl-4-phenylquinolin-8-yl)-5-methylbenzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum (PubChem CID 177110229) has the molecular formula C39H31N2O2Pt- and a molecular weight of 754.77 g/mol. Its IUPAC name is 2-[4-[3-(6-tert-butyl-4-phenylquinolin-8-yl)-5-methylbenzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum.

Molecular Properties

• Compound Name: 2-[4-[3-(6-tert-butyl-4-phenylquinolin-8-yl)-5-methylbenzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum
• PubChem CID: 177110229
• Molecular Formula: C39H31N2O2Pt-
• Molecular Weight: 754.77 g/mol
• Exact Mass: 754.20
• IUPAC Name: 2-[4-[3-(6-tert-butyl-4-phenylquinolin-8-yl)-5-methylbenzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum
• SMILES: Cc1cc(-c2cccc3oc(-c4ccccc4O)nc23)[c-]c(-c2cc(C(C)(C)C)cc3c(-c4ccccc4)ccnc23)c1.[Pt]
• InChI: InChI=1S/C39H31N2O2.Pt/c1-24-19-26(30-14-10-16-35-37(30)41-38(43-35)31-13-8-9-15-34(31)42)21-27(20-24)32-22-28(39(2,3)4)23-33-29(17-18-40-36(32)33)25-11-6-5-7-12-25;/h5-20,22-23,42H,1-4H3;/q-1
• InChIKey: LOJFPJPNVGSVAB-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 59.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.77
LogP ≤ 5	10.15
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 2-[4-[3-(6-tert-butyl-4-phenylquinolin-8-yl)-5-methylbenzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum?

The IUPAC name of 2-[4-[3-(6-tert-butyl-4-phenylquinolin-8-yl)-5-methylbenzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum (CID 177110229) is 2-[4-[3-(6-tert-butyl-4-phenylquinolin-8-yl)-5-methylbenzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum.

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

The canonical SMILES for 2-[4-[3-(6-tert-butyl-4-phenylquinolin-8-yl)-5-methylbenzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum is Cc1cc(-c2cccc3oc(-c4ccccc4O)nc23)[c-]c(-c2cc(C(C)(C)C)cc3c(-c4ccccc4)ccnc23)c1.[Pt].

What is the InChIKey of 2-[4-[3-(6-tert-butyl-4-phenylquinolin-8-yl)-5-methylbenzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum?

The InChIKey is LOJFPJPNVGSVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31N2O2.Pt/c1-24-19-26(30-14-10-16-35-37(30)41-38(43-35)31-13-8-9-15-34(31)42)21-27(20-24)32-22-28(39(2,3)4)23-33-29(17-18-40-36(32)33)25-11-6-5-7-12-25;/h5-20,22-23,42H,1-4H3;/q-1;.

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

2-[4-[3-(6-tert-butyl-4-phenylquinolin-8-yl)-5-methylbenzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum has a molecular weight of 754.77 g/mol, XLogP of 10.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(6-tert-butyl-4-phenylquinolin-8-yl)-5-methylbenzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum is sourced from PubChem (CID 177110229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).