tris(cobalt(2+));tris(N,N-dimethylformamide);bis(9,10-dioxoanthracene-1,8-diolate);pyridine;diacetate

C46H44Co3N4O15 — CID 139202098

IUPACtris(cobalt(2+));tris(N,N-dimethylformamide);bis(9,10-dioxoanthracene-1,8-diolate);pyridine;diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CN(C)C=O.CN(C)C=O.CN(C)C=O.O=C1c2cccc([O-])c2C(=O)c2c([O-])cccc21.O=C1c2cccc([O-])c2C(=O)c2c([O-])cccc21.[Co+2].[Co+2].[Co+2].c1ccncc1
InChIInChI=1S/2C14H8O4.C5H5N.3C3H7NO.2C2H4O2.3Co/c2*15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16;1-2-4-6-5-3-1;3*1-4(2)3-5;2*1-2(3)4;;;/h2*1-6,15-16H;1-5H;3*3H,1-2H3;2*1H3,(H,3,4);;;/q;;;;;;;;3*+2/p-6
InChIKeyOSJAHPBQWKDBFO-UHFFFAOYSA-H
MW1069.67 g/mol
LogP-1.08
Rot. Bonds3

About tris(cobalt(2+));tris(N,N-dimethylformamide);bis(9,10-dioxoanthracene-1,8-diolate);pyridine;diacetate

tris(cobalt(2+));tris(N,N-dimethylformamide);bis(9,10-dioxoanthracene-1,8-diolate);pyridine;diacetate (PubChem CID 139202098) has the molecular formula C46H44Co3N4O15 and a molecular weight of 1069.67 g/mol. Its IUPAC name is tris(cobalt(2+));tris(N,N-dimethylformamide);bis(9,10-dioxoanthracene-1,8-diolate);pyridine;diacetate.

Molecular Properties

Compound Nametris(cobalt(2+));tris(N,N-dimethylformamide);bis(9,10-dioxoanthracene-1,8-diolate);pyridine;diacetate
PubChem CID139202098
Molecular FormulaC46H44Co3N4O15
Molecular Weight1069.67 g/mol
Exact Mass1069.08
IUPAC Nametris(cobalt(2+));tris(N,N-dimethylformamide);bis(9,10-dioxoanthracene-1,8-diolate);pyridine;diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CN(C)C=O.CN(C)C=O.CN(C)C=O.O=C1c2cccc([O-])c2C(=O)c2c([O-])cccc21.O=C1c2cccc([O-])c2C(=O)c2c([O-])cccc21.[Co+2].[Co+2].[Co+2].c1ccncc1
InChIInChI=1S/2C14H8O4.C5H5N.3C3H7NO.2C2H4O2.3Co/c2*15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16;1-2-4-6-5-3-1;3*1-4(2)3-5;2*1-2(3)4;;;/h2*1-6,15-16H;1-5H;3*3H,1-2H3;2*1H3,(H,3,4);;;/q;;;;;;;;3*+2/p-6
InChIKeyOSJAHPBQWKDBFO-UHFFFAOYSA-H
XLogP-1.08
TPSA314.60 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds3
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.67
LogP ≤ 5-1.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethylformamide;tris(9,10-dioxoanthracene-1,8-diolate);bis(iron(3+));hydrate
CID 139202102
9,10-dioxoanthracene-1,8-diolate;hexakis(propan-2-olate);bis(titanium(4+))
CID 102375541
hexakis(cobalt(2+));hexadecakis(pyridine);octaacetate;tetrahexafluorophosphate
CID 139059315
tris(N,N-dimethylformamide);tetrakis(manganese(2+));bis(2-[1-[6-[C-methyl-N-(2-oxidophenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenolate);tetraacetate
CID 139127420
acetyl bromide;pyridine
CID 87730061
tetrakis(2,6-bis(4-methylphenyl)benzoate);bis(iron(2+));bis(pyridine)
CID 139120686
acetic acid;ethane;pyridine
CID 91392032
acetic acid;bis(pyridine);hydrate
CID 67804829
tris(cobalt(3+));dichloromethane;manganese;tetrakis(oxygen(2-));tris(pyridine);pentaacetate
CID 139125431
lithium;zinc;tris(2,2-dimethylpropanoate);pyridine
CID 139143810
N,N-dimethylformamide;4-methyl-2,6-bis[[2-oxido-N-(pyridin-2-ylmethyl)anilino]methyl]phenolate;bis(nickel(2+));acetate;hexahydrate
CID 139057937
2,2-dihydroxyindene-1,3-dione;pyridine
CID 67634501

Frequently Asked Questions

What is the IUPAC name of tris(cobalt(2+));tris(N,N-dimethylformamide);bis(9,10-dioxoanthracene-1,8-diolate);pyridine;diacetate?
The IUPAC name of tris(cobalt(2+));tris(N,N-dimethylformamide);bis(9,10-dioxoanthracene-1,8-diolate);pyridine;diacetate (CID 139202098) is tris(cobalt(2+));tris(N,N-dimethylformamide);bis(9,10-dioxoanthracene-1,8-diolate);pyridine;diacetate.
What is the SMILES notation for tris(cobalt(2+));tris(N,N-dimethylformamide);bis(9,10-dioxoanthracene-1,8-diolate);pyridine;diacetate?
The canonical SMILES for tris(cobalt(2+));tris(N,N-dimethylformamide);bis(9,10-dioxoanthracene-1,8-diolate);pyridine;diacetate is CC(=O)[O-].CC(=O)[O-].CN(C)C=O.CN(C)C=O.CN(C)C=O.O=C1c2cccc([O-])c2C(=O)c2c([O-])cccc21.O=C1c2cccc([O-])c2C(=O)c2c([O-])cccc21.[Co+2].[Co+2].[Co+2].c1ccncc1.
What is the InChIKey of tris(cobalt(2+));tris(N,N-dimethylformamide);bis(9,10-dioxoanthracene-1,8-diolate);pyridine;diacetate?
The InChIKey is OSJAHPBQWKDBFO-UHFFFAOYSA-H. The full InChI is InChI=1S/2C14H8O4.C5H5N.3C3H7NO.2C2H4O2.3Co/c2*15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16;1-2-4-6-5-3-1;3*1-4(2)3-5;2*1-2(3)4;;;/h2*1-6,15-16H;1-5H;3*3H,1-2H3;2*1H3,(H,3,4);;;/q;;;;;;;;3*+2/p-6.
What are the key properties of tris(cobalt(2+));tris(N,N-dimethylformamide);bis(9,10-dioxoanthracene-1,8-diolate);pyridine;diacetate?
tris(cobalt(2+));tris(N,N-dimethylformamide);bis(9,10-dioxoanthracene-1,8-diolate);pyridine;diacetate has a molecular weight of 1069.67 g/mol, XLogP of -1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tris(cobalt(2+));tris(N,N-dimethylformamide);bis(9,10-dioxoanthracene-1,8-diolate);pyridine;diacetate is sourced from PubChem (CID 139202098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).