octakis(holmium(3+));octakis(2-methoxy-6-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenolate);tetrakis(oxygen(2-));tetraacetate;dicarbonate

C90H100Ho8N16O50 — CID 139179069

IUPACoctakis(holmium(3+));octakis(2-methoxy-6-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenolate);tetrakis(oxygen(2-));tetraacetate;dicarbonate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].COC(=O)N/N=C/c1cccc(OC)c1[O-].COC(=O)N/N=C/c1cccc(OC)c1[O-].COC(=O)N/N=C/c1cccc(OC)c1[O-].COC(=O)N/N=C/c1cccc(OC)c1[O-].COC(=O)N/N=C/c1cccc(OC)c1[O-].COC(=O)N/N=C/c1cccc(OC)c1[O-].COC(=O)N/N=C\c1cccc(OC)c1[O-].COC(=O)N/N=C\c1cccc(OC)c1[O-].O=C([O-])[O-].O=C([O-])[O-].[Ho+3].[Ho+3].[Ho+3].[Ho+3].[Ho+3].[Ho+3].[Ho+3].[Ho+3].[O-2].[O-2].[O-2].[O-2]
InChIInChI=1S/8C10H12N2O4.4C2H4O2.2CH2O3.8Ho.4O/c8*1-15-8-5-3-4-7(9(8)13)6-11-12-10(14)16-2;4*1-2(3)4;2*2-1(3)4;;;;;;;;;;;;/h8*3-6,13H,1-2H3,(H,12,14);4*1H3,(H,3,4);2*(H2,2,3,4);;;;;;;;;;;;/q;;;;;;;;;;;;;;8*+3;4*-2/p-16/b6*11-6+;2*11-6-;;;;;;;;;;;;;;;;;;
InChIKeyXJIQUNHQUKCSJU-ONRLGLKJSA-A
MW3525.29 g/mol
LogP-6.67
Rot. Bonds24

About octakis(holmium(3+));octakis(2-methoxy-6-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenolate);tetrakis(oxygen(2-));tetraacetate;dicarbonate

octakis(holmium(3+));octakis(2-methoxy-6-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenolate);tetrakis(oxygen(2-));tetraacetate;dicarbonate (PubChem CID 139179069) has the molecular formula C90H100Ho8N16O50 and a molecular weight of 3525.29 g/mol. Its IUPAC name is octakis(holmium(3+));octakis(2-methoxy-6-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenolate);tetrakis(oxygen(2-));tetraacetate;dicarbonate.

Molecular Properties

Compound Nameoctakis(holmium(3+));octakis(2-methoxy-6-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenolate);tetrakis(oxygen(2-));tetraacetate;dicarbonate
PubChem CID139179069
Molecular FormulaC90H100Ho8N16O50
Molecular Weight3525.29 g/mol
Exact Mass3524.02
IUPAC Nameoctakis(holmium(3+));octakis(2-methoxy-6-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenolate);tetrakis(oxygen(2-));tetraacetate;dicarbonate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].COC(=O)N/N=C/c1cccc(OC)c1[O-].COC(=O)N/N=C/c1cccc(OC)c1[O-].COC(=O)N/N=C/c1cccc(OC)c1[O-].COC(=O)N/N=C/c1cccc(OC)c1[O-].COC(=O)N/N=C/c1cccc(OC)c1[O-].COC(=O)N/N=C/c1cccc(OC)c1[O-].COC(=O)N/N=C\c1cccc(OC)c1[O-].COC(=O)N/N=C\c1cccc(OC)c1[O-].O=C([O-])[O-].O=C([O-])[O-].[Ho+3].[Ho+3].[Ho+3].[Ho+3].[Ho+3].[Ho+3].[Ho+3].[Ho+3].[O-2].[O-2].[O-2].[O-2]
InChIInChI=1S/8C10H12N2O4.4C2H4O2.2CH2O3.8Ho.4O/c8*1-15-8-5-3-4-7(9(8)13)6-11-12-10(14)16-2;4*1-2(3)4;2*2-1(3)4;;;;;;;;;;;;/h8*3-6,13H,1-2H3,(H,12,14);4*1H3,(H,3,4);2*(H2,2,3,4);;;;;;;;;;;;/q;;;;;;;;;;;;;;8*+3;4*-2/p-16/b6*11-6+;2*11-6-;;;;;;;;;;;;;;;;;;
InChIKeyXJIQUNHQUKCSJU-ONRLGLKJSA-A
XLogP-6.67
TPSA1064.74 Ų
H-Bond Donors8
H-Bond Acceptors54
Rotatable Bonds24
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003525.29
LogP ≤ 5-6.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1054

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] acetate
CID 25251494
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136766974
tris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(manganese(2+));methanol;perchlorate
CID 139078944
methyl N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamate
CID 2643022
2-[2-[(Z)-(methoxycarbonylhydrazinylidene)methyl]phenoxy]acetate
CID 7341340
methyl N-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]carbamate
CID 135578391
ethyl N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamate
CID 135458848
[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135666337
methyl N-[(E)-[2-[3-(2-methoxyphenoxy)propoxy]phenyl]methylideneamino]carbamate
CID 25251887
tris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(dysprosium(3+));ethanol;triisothiocyanate
CID 139140670
2-[(E)-[(2-carboxyphenyl)hydrazinylidene]methyl]-6-methoxyphenolate
CID 135708289
2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate;bis(N,N-dimethylformamide);dysprosium(3+);dinitrate
CID 139158912

Frequently Asked Questions

What is the IUPAC name of octakis(holmium(3+));octakis(2-methoxy-6-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenolate);tetrakis(oxygen(2-));tetraacetate;dicarbonate?
The IUPAC name of octakis(holmium(3+));octakis(2-methoxy-6-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenolate);tetrakis(oxygen(2-));tetraacetate;dicarbonate (CID 139179069) is octakis(holmium(3+));octakis(2-methoxy-6-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenolate);tetrakis(oxygen(2-));tetraacetate;dicarbonate.
What is the SMILES notation for octakis(holmium(3+));octakis(2-methoxy-6-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenolate);tetrakis(oxygen(2-));tetraacetate;dicarbonate?
The canonical SMILES for octakis(holmium(3+));octakis(2-methoxy-6-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenolate);tetrakis(oxygen(2-));tetraacetate;dicarbonate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].COC(=O)N/N=C/c1cccc(OC)c1[O-].COC(=O)N/N=C/c1cccc(OC)c1[O-].COC(=O)N/N=C/c1cccc(OC)c1[O-].COC(=O)N/N=C/c1cccc(OC)c1[O-].COC(=O)N/N=C/c1cccc(OC)c1[O-].COC(=O)N/N=C/c1cccc(OC)c1[O-].COC(=O)N/N=C\c1cccc(OC)c1[O-].COC(=O)N/N=C\c1cccc(OC)c1[O-].O=C([O-])[O-].O=C([O-])[O-].[Ho+3].[Ho+3].[Ho+3].[Ho+3].[Ho+3].[Ho+3].[Ho+3].[Ho+3].[O-2].[O-2].[O-2].[O-2].
What is the InChIKey of octakis(holmium(3+));octakis(2-methoxy-6-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenolate);tetrakis(oxygen(2-));tetraacetate;dicarbonate?
The InChIKey is XJIQUNHQUKCSJU-ONRLGLKJSA-A. The full InChI is InChI=1S/8C10H12N2O4.4C2H4O2.2CH2O3.8Ho.4O/c8*1-15-8-5-3-4-7(9(8)13)6-11-12-10(14)16-2;4*1-2(3)4;2*2-1(3)4;;;;;;;;;;;;/h8*3-6,13H,1-2H3,(H,12,14);4*1H3,(H,3,4);2*(H2,2,3,4);;;;;;;;;;;;/q;;;;;;;;;;;;;;8*+3;4*-2/p-16/b6*11-6+;2*11-6-;;;;;;;;;;;;;;;;;;.
What are the key properties of octakis(holmium(3+));octakis(2-methoxy-6-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenolate);tetrakis(oxygen(2-));tetraacetate;dicarbonate?
octakis(holmium(3+));octakis(2-methoxy-6-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenolate);tetrakis(oxygen(2-));tetraacetate;dicarbonate has a molecular weight of 3525.29 g/mol, XLogP of -6.67, 24 rotatable bonds, 8 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(holmium(3+));octakis(2-methoxy-6-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenolate);tetrakis(oxygen(2-));tetraacetate;dicarbonate is sourced from PubChem (CID 139179069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).