2-[4-[3-tert-butyl-5-[6-[difluoro(phenyl)methyl]quinolin-8-yl]benzene-6-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum

C39H29F2N2O2Pt- — CID 177110548

About 2-[4-[3-tert-butyl-5-[6-[difluoro(phenyl)methyl]quinolin-8-yl]benzene-6-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum

2-[4-[3-tert-butyl-5-[6-[difluoro(phenyl)methyl]quinolin-8-yl]benzene-6-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum (PubChem CID 177110548) has the molecular formula C39H29F2N2O2Pt- and a molecular weight of 790.75 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[6-[difluoro(phenyl)methyl]quinolin-8-yl]benzene-6-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-[6-[difluoro(phenyl)methyl]quinolin-8-yl]benzene-6-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum
• PubChem CID: 177110548
• Molecular Formula: C39H29F2N2O2Pt-
• Molecular Weight: 790.75 g/mol
• Exact Mass: 790.19
• IUPAC Name: 2-[4-[3-tert-butyl-5-[6-[difluoro(phenyl)methyl]quinolin-8-yl]benzene-6-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum
• SMILES: CC(C)(C)c1cc(-c2cc(C(F)(F)c3ccccc3)cc3cccnc23)[c-]c(-c2cccc3oc(-c4ccccc4O)nc23)c1.[Pt]
• InChI: InChI=1S/C39H29F2N2O2.Pt/c1-38(2,3)28-21-25(30-15-9-17-34-36(30)43-37(45-34)31-14-7-8-16-33(31)44)19-26(22-28)32-23-29(20-24-11-10-18-42-35(24)32)39(40,41)27-12-5-4-6-13-27;/h4-18,20-23,44H,1-3H3;/q-1
• InChIKey: AUOFNUKOHHVBFZ-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 59.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.75
LogP ≤ 5	10.32
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-tert-butyl-5-[6-[difluoro(phenyl)methyl]quinolin-8-yl]benzene-6-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum?

The IUPAC name of 2-[4-[3-tert-butyl-5-[6-[difluoro(phenyl)methyl]quinolin-8-yl]benzene-6-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum (CID 177110548) is 2-[4-[3-tert-butyl-5-[6-[difluoro(phenyl)methyl]quinolin-8-yl]benzene-6-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum.

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

The canonical SMILES for 2-[4-[3-tert-butyl-5-[6-[difluoro(phenyl)methyl]quinolin-8-yl]benzene-6-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum is CC(C)(C)c1cc(-c2cc(C(F)(F)c3ccccc3)cc3cccnc23)[c-]c(-c2cccc3oc(-c4ccccc4O)nc23)c1.[Pt].

What is the InChIKey of 2-[4-[3-tert-butyl-5-[6-[difluoro(phenyl)methyl]quinolin-8-yl]benzene-6-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum?

The InChIKey is AUOFNUKOHHVBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29F2N2O2.Pt/c1-38(2,3)28-21-25(30-15-9-17-34-36(30)43-37(45-34)31-14-7-8-16-33(31)44)19-26(22-28)32-23-29(20-24-11-10-18-42-35(24)32)39(40,41)27-12-5-4-6-13-27;/h4-18,20-23,44H,1-3H3;/q-1;.

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

2-[4-[3-tert-butyl-5-[6-[difluoro(phenyl)methyl]quinolin-8-yl]benzene-6-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum has a molecular weight of 790.75 g/mol, XLogP of 10.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-tert-butyl-5-[6-[difluoro(phenyl)methyl]quinolin-8-yl]benzene-6-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum is sourced from PubChem (CID 177110548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).