tris(2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);bis(manganese(3+));chloride

C108H168ClMn2N6O6- — CID 173292750

IUPACtris(2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);bis(manganese(3+));chloride
SMILESCC(C)(C)c1cc(CN[C@H]2CCCC[C@@H]2NCc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(CN[C@H]2CCCC[C@@H]2NCc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(CN[C@H]2CCCC[C@@H]2NCc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[Cl-].[Mn+3].[Mn+3]
InChIInChI=1S/3C36H58N2O2.ClH.2Mn/c3*1-33(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;;;/h3*17-20,29-30,37-40H,13-16,21-22H2,1-12H3;1H;;/q;;;;2*+3/p-7/t3*29-,30-;;;/m000.../s1
InChIKeyPIAPIMUVNOENLR-NQAOREGCSA-G
MW1791.90 g/mol
LogP18.64
Rot. Bonds18

About tris(2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);bis(manganese(3+));chloride

tris(2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);bis(manganese(3+));chloride (PubChem CID 173292750) has the molecular formula C108H168ClMn2N6O6- and a molecular weight of 1791.90 g/mol. Its IUPAC name is tris(2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);bis(manganese(3+));chloride.

Molecular Properties

Compound Nametris(2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);bis(manganese(3+));chloride
PubChem CID173292750
Molecular FormulaC108H168ClMn2N6O6-
Molecular Weight1791.90 g/mol
Exact Mass1790.15
IUPAC Nametris(2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);bis(manganese(3+));chloride
SMILESCC(C)(C)c1cc(CN[C@H]2CCCC[C@@H]2NCc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(CN[C@H]2CCCC[C@@H]2NCc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(CN[C@H]2CCCC[C@@H]2NCc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[Cl-].[Mn+3].[Mn+3]
InChIInChI=1S/3C36H58N2O2.ClH.2Mn/c3*1-33(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;;;/h3*17-20,29-30,37-40H,13-16,21-22H2,1-12H3;1H;;/q;;;;2*+3/p-7/t3*29-,30-;;;/m000.../s1
InChIKeyPIAPIMUVNOENLR-NQAOREGCSA-G
XLogP18.64
TPSA210.54 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001791.90
LogP ≤ 518.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze tris(2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);bis(manganese(3+));chloride with MolForge

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Related Compounds

2,4-ditert-butyl-6-[[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]phenol;trichlorocobalt
CID 175919926
2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]methyl]phenol
CID 15474050
2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;bis(methylcyclohexane);uranium(3+)
CID 139119862
4-tert-butyl-2-[[[2-[[5-tert-butyl-3-(1,3-dioxan-2-yl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-6-(1,3-dioxan-2-yl)phenol
CID 138465300
tetrakis(dichloromethane);octakis(4-methyl-2-[[[(1R,2R)-2-[(5-methyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);octakis(oxygen(2-));octakis(titanium(4+))
CID 139136251
zinc 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate
CID 24938861
2-[[[(1R,2R)-2-[[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-4,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol
CID 101177618
bis(2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate);bis(oxygen(2-));bis(titanium(4+))
CID 11615085
N-[(5-tert-butyl-2-methylphenyl)methyl]cyclohexanamine
CID 82132708
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate;bis(propan-2-olate);titanium(4+)
CID 139133900
CID 162266880
CID 162266880
2-[[[(1R,2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]phenol;platinum(2+);dichloride
CID 25192413

Frequently Asked Questions

What is the IUPAC name of tris(2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);bis(manganese(3+));chloride?
The IUPAC name of tris(2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);bis(manganese(3+));chloride (CID 173292750) is tris(2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);bis(manganese(3+));chloride.
What is the SMILES notation for tris(2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);bis(manganese(3+));chloride?
The canonical SMILES for tris(2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);bis(manganese(3+));chloride is CC(C)(C)c1cc(CN[C@H]2CCCC[C@@H]2NCc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(CN[C@H]2CCCC[C@@H]2NCc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(CN[C@H]2CCCC[C@@H]2NCc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[Cl-].[Mn+3].[Mn+3].
What is the InChIKey of tris(2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);bis(manganese(3+));chloride?
The InChIKey is PIAPIMUVNOENLR-NQAOREGCSA-G. The full InChI is InChI=1S/3C36H58N2O2.ClH.2Mn/c3*1-33(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;;;/h3*17-20,29-30,37-40H,13-16,21-22H2,1-12H3;1H;;/q;;;;2*+3/p-7/t3*29-,30-;;;/m000.../s1.
What are the key properties of tris(2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);bis(manganese(3+));chloride?
tris(2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);bis(manganese(3+));chloride has a molecular weight of 1791.90 g/mol, XLogP of 18.64, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);bis(manganese(3+));chloride is sourced from PubChem (CID 173292750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).