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

C44H56F6MnN2O4P- — CID 139264651

IUPAC2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(2-methylpropoxy)phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-(2-methylpropoxy)phenol;manganese;hexafluorophosphate
SMILESCC(C)COc1cc(/C=N/C(c2ccccc2)C(/N=C/c2cc(OCC(C)C)cc(C(C)(C)C)c2O)c2ccccc2)c(O)c(C(C)(C)C)c1.F[P-](F)(F)(F)(F)F.[Mn]
InChIInChI=1S/C44H56N2O4.F6P.Mn/c1-29(2)27-49-35-21-33(41(47)37(23-35)43(5,6)7)25-45-39(31-17-13-11-14-18-31)40(32-19-15-12-16-20-32)46-26-34-22-36(50-28-30(3)4)24-38(42(34)48)44(8,9)10;1-7(2,3,4,5)6;/h11-26,29-30,39-40,47-48H,27-28H2,1-10H3;;/q;-1;/b45-25+,46-26+;;
InChIKeyDZXLRODZTGQNQU-TXPKHLQOSA-N
MW876.84 g/mol
LogP14.16
Rot. Bonds13

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

2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(2-methylpropoxy)phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-(2-methylpropoxy)phenol;manganese;hexafluorophosphate (PubChem CID 139264651) has the molecular formula C44H56F6MnN2O4P- and a molecular weight of 876.84 g/mol. Its IUPAC name is 2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(2-methylpropoxy)phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-(2-methylpropoxy)phenol;manganese;hexafluorophosphate.

Molecular Properties

Compound Name2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(2-methylpropoxy)phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-(2-methylpropoxy)phenol;manganese;hexafluorophosphate
PubChem CID139264651
Molecular FormulaC44H56F6MnN2O4P-
Molecular Weight876.84 g/mol
Exact Mass876.33
IUPAC Name2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(2-methylpropoxy)phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-(2-methylpropoxy)phenol;manganese;hexafluorophosphate
SMILESCC(C)COc1cc(/C=N/C(c2ccccc2)C(/N=C/c2cc(OCC(C)C)cc(C(C)(C)C)c2O)c2ccccc2)c(O)c(C(C)(C)C)c1.F[P-](F)(F)(F)(F)F.[Mn]
InChIInChI=1S/C44H56N2O4.F6P.Mn/c1-29(2)27-49-35-21-33(41(47)37(23-35)43(5,6)7)25-45-39(31-17-13-11-14-18-31)40(32-19-15-12-16-20-32)46-26-34-22-36(50-28-30(3)4)24-38(42(34)48)44(8,9)10;1-7(2,3,4,5)6;/h11-26,29-30,39-40,47-48H,27-28H2,1-10H3;;/q;-1;/b45-25+,46-26+;;
InChIKeyDZXLRODZTGQNQU-TXPKHLQOSA-N
XLogP14.16
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.84
LogP ≤ 514.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(2-methylpropoxy)phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-(2-methylpropoxy)phenol;manganese;hexafluorophosphate?
The IUPAC name of 2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(2-methylpropoxy)phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-(2-methylpropoxy)phenol;manganese;hexafluorophosphate (CID 139264651) is 2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(2-methylpropoxy)phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-(2-methylpropoxy)phenol;manganese;hexafluorophosphate.
What is the SMILES notation for 2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(2-methylpropoxy)phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-(2-methylpropoxy)phenol;manganese;hexafluorophosphate?
The canonical SMILES for 2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(2-methylpropoxy)phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-(2-methylpropoxy)phenol;manganese;hexafluorophosphate is CC(C)COc1cc(/C=N/C(c2ccccc2)C(/N=C/c2cc(OCC(C)C)cc(C(C)(C)C)c2O)c2ccccc2)c(O)c(C(C)(C)C)c1.F[P-](F)(F)(F)(F)F.[Mn].
What is the InChIKey of 2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(2-methylpropoxy)phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-(2-methylpropoxy)phenol;manganese;hexafluorophosphate?
The InChIKey is DZXLRODZTGQNQU-TXPKHLQOSA-N. The full InChI is InChI=1S/C44H56N2O4.F6P.Mn/c1-29(2)27-49-35-21-33(41(47)37(23-35)43(5,6)7)25-45-39(31-17-13-11-14-18-31)40(32-19-15-12-16-20-32)46-26-34-22-36(50-28-30(3)4)24-38(42(34)48)44(8,9)10;1-7(2,3,4,5)6;/h11-26,29-30,39-40,47-48H,27-28H2,1-10H3;;/q;-1;/b45-25+,46-26+;;.
What are the key properties of 2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(2-methylpropoxy)phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-(2-methylpropoxy)phenol;manganese;hexafluorophosphate?
2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(2-methylpropoxy)phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-(2-methylpropoxy)phenol;manganese;hexafluorophosphate has a molecular weight of 876.84 g/mol, XLogP of 14.16, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(2-methylpropoxy)phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-(2-methylpropoxy)phenol;manganese;hexafluorophosphate is sourced from PubChem (CID 139264651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).