2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-nitrophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-nitrophenol;manganese;hexafluorophosphate

C36H38F6MnN4O6P- — CID 139264646

IUPAC2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-nitrophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-nitrophenol;manganese;hexafluorophosphate
SMILESCC(C)(C)c1cc([N+](=O)[O-])cc(/C=N/C(c2ccccc2)C(/N=C/c2cc([N+](=O)[O-])cc(C(C)(C)C)c2O)c2ccccc2)c1O.F[P-](F)(F)(F)(F)F.[Mn]
InChIInChI=1S/C36H38N4O6.F6P.Mn/c1-35(2,3)29-19-27(39(43)44)17-25(33(29)41)21-37-31(23-13-9-7-10-14-23)32(24-15-11-8-12-16-24)38-22-26-18-28(40(45)46)20-30(34(26)42)36(4,5)6;1-7(2,3,4,5)6;/h7-22,31-32,41-42H,1-6H3;;/q;-1;/b37-21+,38-22+;;
InChIKeyZZDCKVMWYLSENW-XIDIDSRISA-N
MW822.62 g/mol
LogP11.91
Rot. Bonds9

About 2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-nitrophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-nitrophenol;manganese;hexafluorophosphate

2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-nitrophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-nitrophenol;manganese;hexafluorophosphate (PubChem CID 139264646) has the molecular formula C36H38F6MnN4O6P- and a molecular weight of 822.62 g/mol. Its IUPAC name is 2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-nitrophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-nitrophenol;manganese;hexafluorophosphate.

Molecular Properties

Compound Name2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-nitrophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-nitrophenol;manganese;hexafluorophosphate
PubChem CID139264646
Molecular FormulaC36H38F6MnN4O6P-
Molecular Weight822.62 g/mol
Exact Mass822.18
IUPAC Name2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-nitrophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-nitrophenol;manganese;hexafluorophosphate
SMILESCC(C)(C)c1cc([N+](=O)[O-])cc(/C=N/C(c2ccccc2)C(/N=C/c2cc([N+](=O)[O-])cc(C(C)(C)C)c2O)c2ccccc2)c1O.F[P-](F)(F)(F)(F)F.[Mn]
InChIInChI=1S/C36H38N4O6.F6P.Mn/c1-35(2,3)29-19-27(39(43)44)17-25(33(29)41)21-37-31(23-13-9-7-10-14-23)32(24-15-11-8-12-16-24)38-22-26-18-28(40(45)46)20-30(34(26)42)36(4,5)6;1-7(2,3,4,5)6;/h7-22,31-32,41-42H,1-6H3;;/q;-1;/b37-21+,38-22+;;
InChIKeyZZDCKVMWYLSENW-XIDIDSRISA-N
XLogP11.91
TPSA151.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.62
LogP ≤ 511.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2,4-ditert-butyl-6-[(2-hydroxy-1,2-diphenylethyl)iminomethyl]phenol
CID 135588587
2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol;oxomanganese
CID 139264727
2-(benzhydryliminomethyl)-4,6-ditert-butylphenol
CID 135516520
2,4-ditert-butyl-6-[[(1R,2R)-2-(1,3-dihydroisoindol-2-yl)-1,2-diphenylethyl]iminomethyl]phenol
CID 136880146
N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide
CID 5229987
2,4-ditert-butyl-6-[[2-[(2-hydroxyphenyl)methylideneamino]-4-nitrophenyl]iminomethyl]phenol
CID 139203413
2,4-ditert-butyl-6-[(2,6-dimethyl-4-nitrophenyl)iminomethyl]phenol
CID 136591637
2-tert-butyl-6-[[(1S,2R)-2-[(3-tert-butyl-2-oxidophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenolate;oxygen(2-);vanadium(4+)
CID 139057710
4-tert-butyl-2-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]phenol
CID 135512991
2-[[(1S,2S)-2-[[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-4,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol
CID 136776481
3-[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol;manganese;acetate
CID 159266741
(2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid
CID 136740415

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-nitrophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-nitrophenol;manganese;hexafluorophosphate?
The IUPAC name of 2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-nitrophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-nitrophenol;manganese;hexafluorophosphate (CID 139264646) is 2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-nitrophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-nitrophenol;manganese;hexafluorophosphate.
What is the SMILES notation for 2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-nitrophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-nitrophenol;manganese;hexafluorophosphate?
The canonical SMILES for 2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-nitrophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-nitrophenol;manganese;hexafluorophosphate is CC(C)(C)c1cc([N+](=O)[O-])cc(/C=N/C(c2ccccc2)C(/N=C/c2cc([N+](=O)[O-])cc(C(C)(C)C)c2O)c2ccccc2)c1O.F[P-](F)(F)(F)(F)F.[Mn].
What is the InChIKey of 2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-nitrophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-nitrophenol;manganese;hexafluorophosphate?
The InChIKey is ZZDCKVMWYLSENW-XIDIDSRISA-N. The full InChI is InChI=1S/C36H38N4O6.F6P.Mn/c1-35(2,3)29-19-27(39(43)44)17-25(33(29)41)21-37-31(23-13-9-7-10-14-23)32(24-15-11-8-12-16-24)38-22-26-18-28(40(45)46)20-30(34(26)42)36(4,5)6;1-7(2,3,4,5)6;/h7-22,31-32,41-42H,1-6H3;;/q;-1;/b37-21+,38-22+;;.
What are the key properties of 2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-nitrophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-nitrophenol;manganese;hexafluorophosphate?
2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-nitrophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-nitrophenol;manganese;hexafluorophosphate has a molecular weight of 822.62 g/mol, XLogP of 11.91, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-nitrophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-nitrophenol;manganese;hexafluorophosphate is sourced from PubChem (CID 139264646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).