bis(2,6-bis[[2-hydroxyethyl(methyl)amino]methyl]-4-methylphenolate);bis(cobalt(2+));bis(propan-2-one);bis(tetraphenylboranuide);dihydrate

C84H106B2Co2N4O10 — CID 139064040

IUPACbis(2,6-bis[[2-hydroxyethyl(methyl)amino]methyl]-4-methylphenolate);bis(cobalt(2+));bis(propan-2-one);bis(tetraphenylboranuide);dihydrate
SMILESCC(C)=O.CC(C)=O.Cc1cc(CN(C)CCO)c([O-])c(CN(C)CCO)c1.Cc1cc(CN(C)CCO)c([O-])c(CN(C)CCO)c1.O.O.[Co+2].[Co+2].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C24H20B.2C15H26N2O3.2C3H6O.2Co.2H2O/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-12-8-13(10-16(2)4-6-18)15(20)14(9-12)11-17(3)5-7-19;2*1-3(2)4;;;;/h2*1-20H;2*8-9,18-20H,4-7,10-11H2,1-3H3;2*1-2H3;;;2*1H2/q2*-1;;;;;2*+2;;/p-2
InChIKeyFTIFHWFWRLILKD-UHFFFAOYSA-L
MW1471.28 g/mol
LogP5.50
Rot. Bonds24

About bis(2,6-bis[[2-hydroxyethyl(methyl)amino]methyl]-4-methylphenolate);bis(cobalt(2+));bis(propan-2-one);bis(tetraphenylboranuide);dihydrate

bis(2,6-bis[[2-hydroxyethyl(methyl)amino]methyl]-4-methylphenolate);bis(cobalt(2+));bis(propan-2-one);bis(tetraphenylboranuide);dihydrate (PubChem CID 139064040) has the molecular formula C84H106B2Co2N4O10 and a molecular weight of 1471.28 g/mol. Its IUPAC name is bis(2,6-bis[[2-hydroxyethyl(methyl)amino]methyl]-4-methylphenolate);bis(cobalt(2+));bis(propan-2-one);bis(tetraphenylboranuide);dihydrate.

Molecular Properties

Compound Namebis(2,6-bis[[2-hydroxyethyl(methyl)amino]methyl]-4-methylphenolate);bis(cobalt(2+));bis(propan-2-one);bis(tetraphenylboranuide);dihydrate
PubChem CID139064040
Molecular FormulaC84H106B2Co2N4O10
Molecular Weight1471.28 g/mol
Exact Mass1470.68
IUPAC Namebis(2,6-bis[[2-hydroxyethyl(methyl)amino]methyl]-4-methylphenolate);bis(cobalt(2+));bis(propan-2-one);bis(tetraphenylboranuide);dihydrate
SMILESCC(C)=O.CC(C)=O.Cc1cc(CN(C)CCO)c([O-])c(CN(C)CCO)c1.Cc1cc(CN(C)CCO)c([O-])c(CN(C)CCO)c1.O.O.[Co+2].[Co+2].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C24H20B.2C15H26N2O3.2C3H6O.2Co.2H2O/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-12-8-13(10-16(2)4-6-18)15(20)14(9-12)11-17(3)5-7-19;2*1-3(2)4;;;;/h2*1-20H;2*8-9,18-20H,4-7,10-11H2,1-3H3;2*1-2H3;;;2*1H2/q2*-1;;;;;2*+2;;/p-2
InChIKeyFTIFHWFWRLILKD-UHFFFAOYSA-L
XLogP5.50
TPSA237.14 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001471.28
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

Benzene;bis(2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate);bis(oxygen(2-));uranium
CID 139123345
2,4-Dimethyl-6-[[4,7,10-tris[(3,5-dimethyl-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;oxolane;uranium(4+)
CID 139143777
Dizinc;bis(2,6-bis[[2-hydroxyethyl(methyl)amino]methyl]-4-methylphenolate);bis(propan-2-one);bis(tetraphenylboranuide);dihydrate
CID 139143791
2-[[4,7-Bis[(3,5-dimethyl-2-oxidophenyl)methyl]-10-[(2-hydroxy-3,5-dimethylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4,6-dimethylphenolate;methanol;terbium(3+)
CID 139166283
Bis(2-[[2-(dimethylamino)ethyl-[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate);bis(lanthanum(3+));bis(4-methylphenolate);oxolane
CID 139171710
1,2-dimethoxyethane;bis(europium(3+));bis(4-methyl-2,6-bis[[(2S)-2-[oxido(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenolate);oxolane
CID 168331678
1,2-dimethoxyethane;bis(4-methyl-2,6-bis[[(2S)-2-[oxido(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenolate);bis(neodymium(3+));oxolane
CID 168331679
bis(1,2-dimethoxyethane);bis(4-methyl-2,6-bis[[(2S)-2-[oxido(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenolate);bis(yttrium(3+))
CID 168331680
bis(lanthanum(3+));bis(4-methyl-2,6-bis[[(2S)-2-[oxido(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenolate)
CID 168331682
bis(2-[[(2R)-2-[(2S)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate);bis(propan-2-olate);bis(samarium(3+));toluene
CID 139172949

Frequently Asked Questions

What is the IUPAC name of bis(2,6-bis[[2-hydroxyethyl(methyl)amino]methyl]-4-methylphenolate);bis(cobalt(2+));bis(propan-2-one);bis(tetraphenylboranuide);dihydrate?
The IUPAC name of bis(2,6-bis[[2-hydroxyethyl(methyl)amino]methyl]-4-methylphenolate);bis(cobalt(2+));bis(propan-2-one);bis(tetraphenylboranuide);dihydrate (CID 139064040) is bis(2,6-bis[[2-hydroxyethyl(methyl)amino]methyl]-4-methylphenolate);bis(cobalt(2+));bis(propan-2-one);bis(tetraphenylboranuide);dihydrate.
What is the SMILES notation for bis(2,6-bis[[2-hydroxyethyl(methyl)amino]methyl]-4-methylphenolate);bis(cobalt(2+));bis(propan-2-one);bis(tetraphenylboranuide);dihydrate?
The canonical SMILES for bis(2,6-bis[[2-hydroxyethyl(methyl)amino]methyl]-4-methylphenolate);bis(cobalt(2+));bis(propan-2-one);bis(tetraphenylboranuide);dihydrate is CC(C)=O.CC(C)=O.Cc1cc(CN(C)CCO)c([O-])c(CN(C)CCO)c1.Cc1cc(CN(C)CCO)c([O-])c(CN(C)CCO)c1.O.O.[Co+2].[Co+2].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(2,6-bis[[2-hydroxyethyl(methyl)amino]methyl]-4-methylphenolate);bis(cobalt(2+));bis(propan-2-one);bis(tetraphenylboranuide);dihydrate?
The InChIKey is FTIFHWFWRLILKD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H20B.2C15H26N2O3.2C3H6O.2Co.2H2O/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-12-8-13(10-16(2)4-6-18)15(20)14(9-12)11-17(3)5-7-19;2*1-3(2)4;;;;/h2*1-20H;2*8-9,18-20H,4-7,10-11H2,1-3H3;2*1-2H3;;;2*1H2/q2*-1;;;;;2*+2;;/p-2.
What are the key properties of bis(2,6-bis[[2-hydroxyethyl(methyl)amino]methyl]-4-methylphenolate);bis(cobalt(2+));bis(propan-2-one);bis(tetraphenylboranuide);dihydrate?
bis(2,6-bis[[2-hydroxyethyl(methyl)amino]methyl]-4-methylphenolate);bis(cobalt(2+));bis(propan-2-one);bis(tetraphenylboranuide);dihydrate has a molecular weight of 1471.28 g/mol, XLogP of 5.50, 24 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-bis[[2-hydroxyethyl(methyl)amino]methyl]-4-methylphenolate);bis(cobalt(2+));bis(propan-2-one);bis(tetraphenylboranuide);dihydrate is sourced from PubChem (CID 139064040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).