dicopper;bis(N,N-dimethylformamide);tetrakis(4-(9,10-dioxoanthracen-1-yl)benzoate);ethanol

C94H70Cu2N2O20 — CID 139199280

IUPACdicopper;bis(N,N-dimethylformamide);tetrakis(4-(9,10-dioxoanthracen-1-yl)benzoate);ethanol
SMILESCCO.CCO.CN(C)C=O.CN(C)C=O.O=C([O-])c1ccc(-c2cccc3c2C(=O)c2ccccc2C3=O)cc1.O=C([O-])c1ccc(-c2cccc3c2C(=O)c2ccccc2C3=O)cc1.O=C([O-])c1ccc(-c2cccc3c2C(=O)c2ccccc2C3=O)cc1.O=C([O-])c1ccc(-c2cccc3c2C(=O)c2ccccc2C3=O)cc1.[Cu+2].[Cu+2]
InChIInChI=1S/4C21H12O4.2C3H7NO.2C2H6O.2Cu/c4*22-19-15-4-1-2-5-16(15)20(23)18-14(6-3-7-17(18)19)12-8-10-13(11-9-12)21(24)25;2*1-4(2)3-5;2*1-2-3;;/h4*1-11H,(H,24,25);2*3H,1-2H3;2*3H,2H2,1H3;;/q;;;;;;;;2*+2/p-4
InChIKeySZSSEHMCWUAMKR-UHFFFAOYSA-J
MW1674.68 g/mol
LogP9.37
Rot. Bonds10

About dicopper;bis(N,N-dimethylformamide);tetrakis(4-(9,10-dioxoanthracen-1-yl)benzoate);ethanol

dicopper;bis(N,N-dimethylformamide);tetrakis(4-(9,10-dioxoanthracen-1-yl)benzoate);ethanol (PubChem CID 139199280) has the molecular formula C94H70Cu2N2O20 and a molecular weight of 1674.68 g/mol. Its IUPAC name is dicopper;bis(N,N-dimethylformamide);tetrakis(4-(9,10-dioxoanthracen-1-yl)benzoate);ethanol.

Molecular Properties

Compound Namedicopper;bis(N,N-dimethylformamide);tetrakis(4-(9,10-dioxoanthracen-1-yl)benzoate);ethanol
PubChem CID139199280
Molecular FormulaC94H70Cu2N2O20
Molecular Weight1674.68 g/mol
Exact Mass1672.31
IUPAC Namedicopper;bis(N,N-dimethylformamide);tetrakis(4-(9,10-dioxoanthracen-1-yl)benzoate);ethanol
SMILESCCO.CCO.CN(C)C=O.CN(C)C=O.O=C([O-])c1ccc(-c2cccc3c2C(=O)c2ccccc2C3=O)cc1.O=C([O-])c1ccc(-c2cccc3c2C(=O)c2ccccc2C3=O)cc1.O=C([O-])c1ccc(-c2cccc3c2C(=O)c2ccccc2C3=O)cc1.O=C([O-])c1ccc(-c2cccc3c2C(=O)c2ccccc2C3=O)cc1.[Cu+2].[Cu+2]
InChIInChI=1S/4C21H12O4.2C3H7NO.2C2H6O.2Cu/c4*22-19-15-4-1-2-5-16(15)20(23)18-14(6-3-7-17(18)19)12-8-10-13(11-9-12)21(24)25;2*1-4(2)3-5;2*1-2-3;;/h4*1-11H,(H,24,25);2*3H,1-2H3;2*3H,2H2,1H3;;/q;;;;;;;;2*+2/p-4
InChIKeySZSSEHMCWUAMKR-UHFFFAOYSA-J
XLogP9.37
TPSA378.16 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001674.68
LogP ≤ 59.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

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

Tetrakis(anthracene-9-carboxylate);ethanol;ethanolate;bis(ruthenium(3+))
CID 139044754
Tetrakis(mu-naphthalene-1-acetato-kappa^2^O:O')bis[(N,N-dimethylformamide-kappaO)copper(II)] N,N-dimethylformamide disolvate
CID 139070554
4,4'-(Anthracene-9,10-diyl)dibenzoic acid dimethylformamide disolvate
CID 139076695
Tetrakis(mu-naphthalene-1-acetato-kappa^2^O:O')bis[(N,N-dimethylformamide-kappaO)copper(II)]
CID 139083190
bis(N,N-dimethylformamide);4-[4-[1,2,2-tris[4-(4-carboxyphenyl)phenyl]ethenyl]phenyl]benzoic acid
CID 139185869
tetrakis(N,N-dimethylformamide);methyl benzoate;4-[3,6,7,10,11-pentakis(4-carboxyphenyl)triphenylen-2-yl]benzoic acid
CID 139186795
bis(N,N-dimethylformamide);methyl benzoate;bis(4-[3,6,7,10,11-pentakis(4-carboxyphenyl)triphenylen-2-yl]benzoic acid)
CID 139186796
CuNaph
CID 139203782
tetracopper;tetrakis(3-[2-[3-[2-(3-carboxylatophenyl)ethynyl]phenyl]ethynyl]benzoate);tetrakis(N,N-dimethylformamide)
CID 168350387
dioxidanium;bis(cadmium(2+));bis(N,N-dimethylformamide);tetrakis(3-(9,10-dioxoanthracen-1-yl)benzoate)
CID 168354211
dioxidanium;bis(N,N-dimethylformamide);tetrakis(3-(9,10-dioxoanthracen-1-yl)benzoate);bis(manganese(2+))
CID 168354212

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(N,N-dimethylformamide);tetrakis(4-(9,10-dioxoanthracen-1-yl)benzoate);ethanol?
The IUPAC name of dicopper;bis(N,N-dimethylformamide);tetrakis(4-(9,10-dioxoanthracen-1-yl)benzoate);ethanol (CID 139199280) is dicopper;bis(N,N-dimethylformamide);tetrakis(4-(9,10-dioxoanthracen-1-yl)benzoate);ethanol.
What is the SMILES notation for dicopper;bis(N,N-dimethylformamide);tetrakis(4-(9,10-dioxoanthracen-1-yl)benzoate);ethanol?
The canonical SMILES for dicopper;bis(N,N-dimethylformamide);tetrakis(4-(9,10-dioxoanthracen-1-yl)benzoate);ethanol is CCO.CCO.CN(C)C=O.CN(C)C=O.O=C([O-])c1ccc(-c2cccc3c2C(=O)c2ccccc2C3=O)cc1.O=C([O-])c1ccc(-c2cccc3c2C(=O)c2ccccc2C3=O)cc1.O=C([O-])c1ccc(-c2cccc3c2C(=O)c2ccccc2C3=O)cc1.O=C([O-])c1ccc(-c2cccc3c2C(=O)c2ccccc2C3=O)cc1.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;bis(N,N-dimethylformamide);tetrakis(4-(9,10-dioxoanthracen-1-yl)benzoate);ethanol?
The InChIKey is SZSSEHMCWUAMKR-UHFFFAOYSA-J. The full InChI is InChI=1S/4C21H12O4.2C3H7NO.2C2H6O.2Cu/c4*22-19-15-4-1-2-5-16(15)20(23)18-14(6-3-7-17(18)19)12-8-10-13(11-9-12)21(24)25;2*1-4(2)3-5;2*1-2-3;;/h4*1-11H,(H,24,25);2*3H,1-2H3;2*3H,2H2,1H3;;/q;;;;;;;;2*+2/p-4.
What are the key properties of dicopper;bis(N,N-dimethylformamide);tetrakis(4-(9,10-dioxoanthracen-1-yl)benzoate);ethanol?
dicopper;bis(N,N-dimethylformamide);tetrakis(4-(9,10-dioxoanthracen-1-yl)benzoate);ethanol has a molecular weight of 1674.68 g/mol, XLogP of 9.37, 10 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(N,N-dimethylformamide);tetrakis(4-(9,10-dioxoanthracen-1-yl)benzoate);ethanol is sourced from PubChem (CID 139199280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).