ISDA: 10YP

A1C87

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C87

IUPAC Name: chlorido[2,2'-{(1R,2R)-cyclohexane-1,2-diylbis[(azanylylidene-kappaN)methanylylidene]}bis(4,6-di-tert-butylphenolato-kappaO)]manganate

Formal Charge: ?

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C(\c1ccccc1)=[N]1/[C@@H]2CCCC[C@H]2/[N]2=C/c3ccccc3[O-]->[Mn]<-1<-2

InChI: InChI=1S/C20H22N2O.Mn/c23-20-13-7-4-10-17(20)15-22-19-12-6-5-11-18(19)21-14-16-8-2-1-3-9-16;/h1-4,7-10,13-15,18-19,23H,5-6,11-12H2;/p-1/b21-14+,22-15+;/t18-,19-;/m1./s1

InChI Key: RTVWOJPXBHOZCH-QOBJVTTJSA-M

Physiochemical Descriptor:

Formula: C36 H52 Cl Mn N2 O2

Molecular weight: 635.201

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 6

Heavy Atoms: 42

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	chlorido[2,2'-{(1R,2R)-cyclohexane-1,2-diylbis[(azanylylidene-kappaN)methanylylidene]}bis(4,6-di-tert-butylphenolato-kappaO)]manganate(3-)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)(C)c1cc2C=N3C4CCCCC4N4=Cc5cc(cc(c5[O-][Mn]34([Cl-])[O-]c2c(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C
InChI	InChI	1.06	InChI=1S/C36H54N2O2.ClH.Mn/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;;/h17-22,29-30,39-40H,13-16H2,1-12H3;1H;/p-3/b37-21+,38-22+;;/t29-,30-;;/m1../s1
InChIKey	InChI	1.06	FUUKZEVIXZEIBV-OHRASPNLSA-K
SMILES_CANONICAL	CACTVS	3.385	[Cl-].[Mn].CC(C)(C)c1cc(C=N[C@@H]2CCCC[C@H]2N=Cc3cc(cc(c3[O-])C(C)(C)C)C(C)(C)C)c([O-])c(c1)C(C)(C)C
SMILES	CACTVS	3.385	[Cl-].[Mn].CC(C)(C)c1cc(C=N[CH]2CCCC[CH]2N=Cc3cc(cc(c3[O-])C(C)(C)C)C(C)(C)C)c([O-])c(c1)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)(C)c1cc2c(c(c1)C(C)(C)C)[O-][Mn]34([N](=C2)[C@@H]5CCCC[C@H]5[N]3=Cc6cc(cc(c6[O-]4)C(C)(C)C)C(C)(C)C)[Cl-]
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(C)c1cc2c(c(c1)C(C)(C)C)[O-][Mn]34([N](=C2)C5CCCCC5[N]3=Cc6cc(cc(c6[O-]4)C(C)(C)C)C(C)(C)C)[Cl-]

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