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

C39H30F2N3O2Pt- — CID 177110462

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

4-tert-butyl-2-[6-[difluoro(phenyl)methyl]-4-[3-(8-methyl-1,5-naphthyridin-4-yl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum (PubChem CID 177110462) has the molecular formula C39H30F2N3O2Pt- and a molecular weight of 805.76 g/mol. Its IUPAC name is 4-tert-butyl-2-[6-[difluoro(phenyl)methyl]-4-[3-(8-methyl-1,5-naphthyridin-4-yl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[6-[difluoro(phenyl)methyl]-4-[3-(8-methyl-1,5-naphthyridin-4-yl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum
• PubChem CID: 177110462
• Molecular Formula: C39H30F2N3O2Pt-
• Molecular Weight: 805.76 g/mol
• Exact Mass: 805.20
• IUPAC Name: 4-tert-butyl-2-[6-[difluoro(phenyl)methyl]-4-[3-(8-methyl-1,5-naphthyridin-4-yl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum
• SMILES: Cc1ccnc2c(-c3[c-]c(-c4cc(C(F)(F)c5ccccc5)cc5oc(-c6cc(C(C)(C)C)ccc6O)nc45)ccc3)ccnc12.[Pt]
• InChI: InChI=1S/C39H30F2N3O2.Pt/c1-23-15-17-43-36-29(16-18-42-34(23)36)24-9-8-10-25(19-24)30-21-28(39(40,41)26-11-6-5-7-12-26)22-33-35(30)44-37(46-33)31-20-27(38(2,3)4)13-14-32(31)45;/h5-18,20-22,45H,1-4H3;/q-1
• InChIKey: FHNXSHKMMFFRNG-UHFFFAOYSA-N
• XLogP: 10.02
• TPSA: 72.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.76
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 4-tert-butyl-2-[6-[difluoro(phenyl)methyl]-4-[3-(8-methyl-1,5-naphthyridin-4-yl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum (CID 177110462) is 4-tert-butyl-2-[6-[difluoro(phenyl)methyl]-4-[3-(8-methyl-1,5-naphthyridin-4-yl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum.

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

The canonical SMILES for 4-tert-butyl-2-[6-[difluoro(phenyl)methyl]-4-[3-(8-methyl-1,5-naphthyridin-4-yl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum is Cc1ccnc2c(-c3[c-]c(-c4cc(C(F)(F)c5ccccc5)cc5oc(-c6cc(C(C)(C)C)ccc6O)nc45)ccc3)ccnc12.[Pt].

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

The InChIKey is FHNXSHKMMFFRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30F2N3O2.Pt/c1-23-15-17-43-36-29(16-18-42-34(23)36)24-9-8-10-25(19-24)30-21-28(39(40,41)26-11-6-5-7-12-26)22-33-35(30)44-37(46-33)31-20-27(38(2,3)4)13-14-32(31)45;/h5-18,20-22,45H,1-4H3;/q-1;.

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

4-tert-butyl-2-[6-[difluoro(phenyl)methyl]-4-[3-(8-methyl-1,5-naphthyridin-4-yl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum has a molecular weight of 805.76 g/mol, XLogP of 10.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[6-[difluoro(phenyl)methyl]-4-[3-(8-methyl-1,5-naphthyridin-4-yl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum is sourced from PubChem (CID 177110462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).