tris((2S,4R)-2,4-dipyridin-2-ylpentane-2,4-diolate);tris(manganese(3+));oxygen(2-);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;hydrate

C77H62BF24Mn3N6O8 — CID 139177913

IUPACtris((2S,4R)-2,4-dipyridin-2-ylpentane-2,4-diolate);tris(manganese(3+));oxygen(2-);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;hydrate
SMILESC[C@]([O-])(C[C@@](C)([O-])c1ccccn1)c1ccccn1.C[C@]([O-])(C[C@@](C)([O-])c1ccccn1)c1ccccn1.C[C@]([O-])(C[C@@](C)([O-])c1ccccn1)c1ccccn1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.O.[Mn+3].[Mn+3].[Mn+3].[O-2]
InChIInChI=1S/C32H12BF24.3C15H16N2O2.3Mn.H2O.O/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;3*1-14(18,12-7-3-5-9-16-12)11-15(2,19)13-8-4-6-10-17-13;;;;;/h1-12H;3*3-10H,11H2,1-2H3;;;;1H2;/q-1;3*-2;3*+3;;-2/t;3*14-,15+;;;;;
InChIKeyIKDFYLFBYOMULS-NQLDPQGZSA-N
MW1830.95 g/mol
LogP12.42
Rot. Bonds16

About tris((2S,4R)-2,4-dipyridin-2-ylpentane-2,4-diolate);tris(manganese(3+));oxygen(2-);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;hydrate

tris((2S,4R)-2,4-dipyridin-2-ylpentane-2,4-diolate);tris(manganese(3+));oxygen(2-);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;hydrate (PubChem CID 139177913) has the molecular formula C77H62BF24Mn3N6O8 and a molecular weight of 1830.95 g/mol. Its IUPAC name is tris((2S,4R)-2,4-dipyridin-2-ylpentane-2,4-diolate);tris(manganese(3+));oxygen(2-);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;hydrate.

Molecular Properties

Compound Nametris((2S,4R)-2,4-dipyridin-2-ylpentane-2,4-diolate);tris(manganese(3+));oxygen(2-);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;hydrate
PubChem CID139177913
Molecular FormulaC77H62BF24Mn3N6O8
Molecular Weight1830.95 g/mol
Exact Mass1830.25
IUPAC Nametris((2S,4R)-2,4-dipyridin-2-ylpentane-2,4-diolate);tris(manganese(3+));oxygen(2-);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;hydrate
SMILESC[C@]([O-])(C[C@@](C)([O-])c1ccccn1)c1ccccn1.C[C@]([O-])(C[C@@](C)([O-])c1ccccn1)c1ccccn1.C[C@]([O-])(C[C@@](C)([O-])c1ccccn1)c1ccccn1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.O.[Mn+3].[Mn+3].[Mn+3].[O-2]
InChIInChI=1S/C32H12BF24.3C15H16N2O2.3Mn.H2O.O/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;3*1-14(18,12-7-3-5-9-16-12)11-15(2,19)13-8-4-6-10-17-13;;;;;/h1-12H;3*3-10H,11H2,1-2H3;;;;1H2;/q-1;3*-2;3*+3;;-2/t;3*14-,15+;;;;;
InChIKeyIKDFYLFBYOMULS-NQLDPQGZSA-N
XLogP12.42
TPSA275.70 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001830.95
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris((2S,4R)-2,4-dipyridin-2-ylpentane-2,4-diolate);tris(manganese(3+));oxygen(2-);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;hydrate?
The IUPAC name of tris((2S,4R)-2,4-dipyridin-2-ylpentane-2,4-diolate);tris(manganese(3+));oxygen(2-);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;hydrate (CID 139177913) is tris((2S,4R)-2,4-dipyridin-2-ylpentane-2,4-diolate);tris(manganese(3+));oxygen(2-);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;hydrate.
What is the SMILES notation for tris((2S,4R)-2,4-dipyridin-2-ylpentane-2,4-diolate);tris(manganese(3+));oxygen(2-);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;hydrate?
The canonical SMILES for tris((2S,4R)-2,4-dipyridin-2-ylpentane-2,4-diolate);tris(manganese(3+));oxygen(2-);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;hydrate is C[C@]([O-])(C[C@@](C)([O-])c1ccccn1)c1ccccn1.C[C@]([O-])(C[C@@](C)([O-])c1ccccn1)c1ccccn1.C[C@]([O-])(C[C@@](C)([O-])c1ccccn1)c1ccccn1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.O.[Mn+3].[Mn+3].[Mn+3].[O-2].
What is the InChIKey of tris((2S,4R)-2,4-dipyridin-2-ylpentane-2,4-diolate);tris(manganese(3+));oxygen(2-);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;hydrate?
The InChIKey is IKDFYLFBYOMULS-NQLDPQGZSA-N. The full InChI is InChI=1S/C32H12BF24.3C15H16N2O2.3Mn.H2O.O/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;3*1-14(18,12-7-3-5-9-16-12)11-15(2,19)13-8-4-6-10-17-13;;;;;/h1-12H;3*3-10H,11H2,1-2H3;;;;1H2;/q-1;3*-2;3*+3;;-2/t;3*14-,15+;;;;;.
What are the key properties of tris((2S,4R)-2,4-dipyridin-2-ylpentane-2,4-diolate);tris(manganese(3+));oxygen(2-);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;hydrate?
tris((2S,4R)-2,4-dipyridin-2-ylpentane-2,4-diolate);tris(manganese(3+));oxygen(2-);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;hydrate has a molecular weight of 1830.95 g/mol, XLogP of 12.42, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris((2S,4R)-2,4-dipyridin-2-ylpentane-2,4-diolate);tris(manganese(3+));oxygen(2-);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;hydrate is sourced from PubChem (CID 139177913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).