bis(cobalt(3+));ethoxyethane;bis(4-methyl-2-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);formate;perchlorate

C49H55ClCo2N4O11 — CID 139177455

IUPACbis(cobalt(3+));ethoxyethane;bis(4-methyl-2-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);formate;perchlorate
SMILESCCOCC.Cc1ccc([O-])c(CN(Cc2ccccn2)Cc2cc(C)ccc2[O-])c1.Cc1ccc([O-])c(CN(Cc2ccccn2)Cc2cc(C)ccc2[O-])c1.O=C[O-].[Co+3].[Co+3].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C22H24N2O2.C4H10O.CH2O2.ClHO4.2Co/c2*1-16-6-8-21(25)18(11-16)13-24(15-20-5-3-4-10-23-20)14-19-12-17(2)7-9-22(19)26;1-3-5-4-2;2-1-3;2-1(3,4)5;;/h2*3-12,25-26H,13-15H2,1-2H3;3-4H2,1-2H3;1H,(H,2,3);(H,2,3,4,5);;/q;;;;;2*+3/p-6
InChIKeySYCWFVNQIFBQBX-UHFFFAOYSA-H
MW1029.31 g/mol
LogP0.74
Rot. Bonds14

About bis(cobalt(3+));ethoxyethane;bis(4-methyl-2-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);formate;perchlorate

bis(cobalt(3+));ethoxyethane;bis(4-methyl-2-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);formate;perchlorate (PubChem CID 139177455) has the molecular formula C49H55ClCo2N4O11 and a molecular weight of 1029.31 g/mol. Its IUPAC name is bis(cobalt(3+));ethoxyethane;bis(4-methyl-2-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);formate;perchlorate.

Molecular Properties

Compound Namebis(cobalt(3+));ethoxyethane;bis(4-methyl-2-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);formate;perchlorate
PubChem CID139177455
Molecular FormulaC49H55ClCo2N4O11
Molecular Weight1029.31 g/mol
Exact Mass1028.22
IUPAC Namebis(cobalt(3+));ethoxyethane;bis(4-methyl-2-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);formate;perchlorate
SMILESCCOCC.Cc1ccc([O-])c(CN(Cc2ccccn2)Cc2cc(C)ccc2[O-])c1.Cc1ccc([O-])c(CN(Cc2ccccn2)Cc2cc(C)ccc2[O-])c1.O=C[O-].[Co+3].[Co+3].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C22H24N2O2.C4H10O.CH2O2.ClHO4.2Co/c2*1-16-6-8-21(25)18(11-16)13-24(15-20-5-3-4-10-23-20)14-19-12-17(2)7-9-22(19)26;1-3-5-4-2;2-1-3;2-1(3,4)5;;/h2*3-12,25-26H,13-15H2,1-2H3;3-4H2,1-2H3;1H,(H,2,3);(H,2,3,4,5);;/q;;;;;2*+3/p-6
InChIKeySYCWFVNQIFBQBX-UHFFFAOYSA-H
XLogP0.74
TPSA266.10 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.31
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Dicopper;bis(2-[[[2-hydroxy-3-(trifluoromethyl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate);diacetate
CID 139170910
oxo (N,N'-bis(2-hydroxybenzyl)-N-(methyl)-N'-(pyridylmethyl)-1,3-propanodiamine)-vanadium (IV) hemihydrate
CID 139057303
Dicopper;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate);diperchlorate
CID 139057719
Di-mu-perchlorato-bis{mu-2-[(2-pyridyl)methylaminomethyl]phenolato)dicopper(II) acetonitrile disolvate
CID 139077077
(mu-Acetato-kappa^2^O:O')[mu-2,6-bis({bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}methyl)-4-methylphenolato-kappa^2^O:O](methanol-kappaO)dizinc bis(perchlorate)
CID 139086488
Bis(2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);bis(manganese(2+));diperchlorate;trihydrate
CID 139125139
Dicopper bis(2,4-ditert-butyl-6-[[(2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate)
CID 139127486
ZINC;acetonitrile;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenolate
CID 139131609
Dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;hydroxide;diperchlorate;hydrate
CID 139132383
Dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;oxolane;hydroxide;diperchlorate
CID 139132384
Dicopper;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-fluorophenolate;hydroxide;diperchlorate
CID 139132812
Dicopper;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);dihexafluorophosphate
CID 139138847

Frequently Asked Questions

What is the IUPAC name of bis(cobalt(3+));ethoxyethane;bis(4-methyl-2-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);formate;perchlorate?
The IUPAC name of bis(cobalt(3+));ethoxyethane;bis(4-methyl-2-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);formate;perchlorate (CID 139177455) is bis(cobalt(3+));ethoxyethane;bis(4-methyl-2-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);formate;perchlorate.
What is the SMILES notation for bis(cobalt(3+));ethoxyethane;bis(4-methyl-2-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);formate;perchlorate?
The canonical SMILES for bis(cobalt(3+));ethoxyethane;bis(4-methyl-2-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);formate;perchlorate is CCOCC.Cc1ccc([O-])c(CN(Cc2ccccn2)Cc2cc(C)ccc2[O-])c1.Cc1ccc([O-])c(CN(Cc2ccccn2)Cc2cc(C)ccc2[O-])c1.O=C[O-].[Co+3].[Co+3].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of bis(cobalt(3+));ethoxyethane;bis(4-methyl-2-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);formate;perchlorate?
The InChIKey is SYCWFVNQIFBQBX-UHFFFAOYSA-H. The full InChI is InChI=1S/2C22H24N2O2.C4H10O.CH2O2.ClHO4.2Co/c2*1-16-6-8-21(25)18(11-16)13-24(15-20-5-3-4-10-23-20)14-19-12-17(2)7-9-22(19)26;1-3-5-4-2;2-1-3;2-1(3,4)5;;/h2*3-12,25-26H,13-15H2,1-2H3;3-4H2,1-2H3;1H,(H,2,3);(H,2,3,4,5);;/q;;;;;2*+3/p-6.
What are the key properties of bis(cobalt(3+));ethoxyethane;bis(4-methyl-2-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);formate;perchlorate?
bis(cobalt(3+));ethoxyethane;bis(4-methyl-2-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);formate;perchlorate has a molecular weight of 1029.31 g/mol, XLogP of 0.74, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cobalt(3+));ethoxyethane;bis(4-methyl-2-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);formate;perchlorate is sourced from PubChem (CID 139177455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).