tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);manganese

C26H21F12MnN2O5- — CID 139134718

About tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);manganese

tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);manganese (PubChem CID 139134718) has the molecular formula C26H21F12MnN2O5- and a molecular weight of 724.38 g/mol. Its IUPAC name is tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);manganese.

Molecular Properties

• Compound Name: tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);manganese
• PubChem CID: 139134718
• Molecular Formula: C26H21F12MnN2O5-
• Molecular Weight: 724.38 g/mol
• Exact Mass: 724.06
• IUPAC Name: tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);manganese
• SMILES: CC(C)(C)[N+](=O)[C@H](c1ccccc1)c1ccccn1.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Mn]
• InChI: InChI=1S/C16H19N2O.2C5H2F6O2.Mn/c1-16(2,3)18(19)15(13-9-5-4-6-10-13)14-11-7-8-12-17-14;2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h4-12,15H,1-3H3;2*1,12H;/q+1;;;/p-2/b;2*2-1-;/t15-;;;/m1.../s1
• InChIKey: BVOYHZDAFGOIDI-VCGQDFNFSA-L
• XLogP: 5.59
• TPSA: 113.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.38
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);manganese?

The IUPAC name of tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);manganese (CID 139134718) is tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);manganese.

What is the SMILES notation for tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);manganese?

The canonical SMILES for tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);manganese is CC(C)(C)[N+](=O)[C@H](c1ccccc1)c1ccccn1.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Mn].

What is the InChIKey of tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);manganese?

The InChIKey is BVOYHZDAFGOIDI-VCGQDFNFSA-L. The full InChI is InChI=1S/C16H19N2O.2C5H2F6O2.Mn/c1-16(2,3)18(19)15(13-9-5-4-6-10-13)14-11-7-8-12-17-14;2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h4-12,15H,1-3H3;2*1,12H;/q+1;;;/p-2/b;2*2-1-;/t15-;;;/m1.../s1.

What are the key properties of tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);manganese?

tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);manganese has a molecular weight of 724.38 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);manganese is sourced from PubChem (CID 139134718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).