bis(cobalt(2+));methanol;bis(N,N,4-tris(pyridin-2-ylmethyl)aniline);disulfate

C52H60Co2N8O12S2 — CID 139194980

IUPACbis(cobalt(2+));methanol;bis(N,N,4-tris(pyridin-2-ylmethyl)aniline);disulfate
SMILESCO.CO.CO.CO.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Co+2].[Co+2].c1ccc(Cc2ccc(N(Cc3ccccn3)Cc3ccccn3)cc2)nc1.c1ccc(Cc2ccc(N(Cc3ccccn3)Cc3ccccn3)cc2)nc1
InChIInChI=1S/2C24H22N4.4CH4O.2Co.2H2O4S/c2*1-4-14-25-21(7-1)17-20-10-12-24(13-11-20)28(18-22-8-2-5-15-26-22)19-23-9-3-6-16-27-23;4*1-2;;;2*1-5(2,3)4/h2*1-16H,17-19H2;4*2H,1H3;;;2*(H2,1,2,3,4)/q;;;;;;2*+2;;/p-4
InChIKeyMBBGCNFKEFOCEG-UHFFFAOYSA-J
MW1171.10 g/mol
LogP5.09
Rot. Bonds14

About bis(cobalt(2+));methanol;bis(N,N,4-tris(pyridin-2-ylmethyl)aniline);disulfate

bis(cobalt(2+));methanol;bis(N,N,4-tris(pyridin-2-ylmethyl)aniline);disulfate (PubChem CID 139194980) has the molecular formula C52H60Co2N8O12S2 and a molecular weight of 1171.10 g/mol. Its IUPAC name is bis(cobalt(2+));methanol;bis(N,N,4-tris(pyridin-2-ylmethyl)aniline);disulfate.

Molecular Properties

Compound Namebis(cobalt(2+));methanol;bis(N,N,4-tris(pyridin-2-ylmethyl)aniline);disulfate
PubChem CID139194980
Molecular FormulaC52H60Co2N8O12S2
Molecular Weight1171.10 g/mol
Exact Mass1170.24
IUPAC Namebis(cobalt(2+));methanol;bis(N,N,4-tris(pyridin-2-ylmethyl)aniline);disulfate
SMILESCO.CO.CO.CO.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Co+2].[Co+2].c1ccc(Cc2ccc(N(Cc3ccccn3)Cc3ccccn3)cc2)nc1.c1ccc(Cc2ccc(N(Cc3ccccn3)Cc3ccccn3)cc2)nc1
InChIInChI=1S/2C24H22N4.4CH4O.2Co.2H2O4S/c2*1-4-14-25-21(7-1)17-20-10-12-24(13-11-20)28(18-22-8-2-5-15-26-22)19-23-9-3-6-16-27-23;4*1-2;;;2*1-5(2,3)4/h2*1-16H,17-19H2;4*2H,1H3;;;2*(H2,1,2,3,4)/q;;;;;;2*+2;;/p-4
InChIKeyMBBGCNFKEFOCEG-UHFFFAOYSA-J
XLogP5.09
TPSA325.26 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.10
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze bis(cobalt(2+));methanol;bis(N,N,4-tris(pyridin-2-ylmethyl)aniline);disulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trizinc;1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]methanamine;hexakis(trifluoromethanesulfonate)
CID 71656186
trizinc;1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]methanamine;tetrakis(trifluoromethanesulfonate);carbonate
CID 71656189
trizinc;1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]methanamine;carbonate;tetraperchlorate
CID 71656188
N,N-dibutyl-4-[(E)-2-[2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline
CID 139067728
manganese(2+);methanol;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;diperchlorate
CID 139130850
bis(u-sulfato-k2O)bis(4'-(4-diphenylaminophenyl)-2,2':6',2''-terpyridine-k3N)dizinc
CID 139187406
1,4-Bis[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazine;methyl sulfate
CID 87587175
1-N,2-N-dimethyl-1-N,2-N-bis[4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenyl]hexane-1,2-diamine;methyl sulfate
CID 87587278
4-(2-pyridin-2-yl-3-pyridinyl)-N,N-bis[4-(2-pyridin-2-yl-3-pyridinyl)phenyl]aniline
CID 122435797
4-(6-pyridin-2-yl-2-pyridinyl)-N,N-bis[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]aniline
CID 122435798
N,N-dibutyl-4-(2,6-dipyridin-2-yl-4-pyridinyl)aniline;4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-diethylaniline;4-(2,6-dipyridin-2-yl-4-pyridinyl)-N,N-dihexylaniline
CID 158081697
N,N-dibutyl-4-(2-phenyl-6-pyridin-2-yl-4-pyridinyl)aniline;N,N-diethyl-4-(2-phenyl-6-pyridin-2-yl-4-pyridinyl)aniline;N,N-dihexyl-4-(2-phenyl-6-pyridin-2-yl-4-pyridinyl)aniline
CID 158249805

Frequently Asked Questions

What is the IUPAC name of bis(cobalt(2+));methanol;bis(N,N,4-tris(pyridin-2-ylmethyl)aniline);disulfate?
The IUPAC name of bis(cobalt(2+));methanol;bis(N,N,4-tris(pyridin-2-ylmethyl)aniline);disulfate (CID 139194980) is bis(cobalt(2+));methanol;bis(N,N,4-tris(pyridin-2-ylmethyl)aniline);disulfate.
What is the SMILES notation for bis(cobalt(2+));methanol;bis(N,N,4-tris(pyridin-2-ylmethyl)aniline);disulfate?
The canonical SMILES for bis(cobalt(2+));methanol;bis(N,N,4-tris(pyridin-2-ylmethyl)aniline);disulfate is CO.CO.CO.CO.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Co+2].[Co+2].c1ccc(Cc2ccc(N(Cc3ccccn3)Cc3ccccn3)cc2)nc1.c1ccc(Cc2ccc(N(Cc3ccccn3)Cc3ccccn3)cc2)nc1.
What is the InChIKey of bis(cobalt(2+));methanol;bis(N,N,4-tris(pyridin-2-ylmethyl)aniline);disulfate?
The InChIKey is MBBGCNFKEFOCEG-UHFFFAOYSA-J. The full InChI is InChI=1S/2C24H22N4.4CH4O.2Co.2H2O4S/c2*1-4-14-25-21(7-1)17-20-10-12-24(13-11-20)28(18-22-8-2-5-15-26-22)19-23-9-3-6-16-27-23;4*1-2;;;2*1-5(2,3)4/h2*1-16H,17-19H2;4*2H,1H3;;;2*(H2,1,2,3,4)/q;;;;;;2*+2;;/p-4.
What are the key properties of bis(cobalt(2+));methanol;bis(N,N,4-tris(pyridin-2-ylmethyl)aniline);disulfate?
bis(cobalt(2+));methanol;bis(N,N,4-tris(pyridin-2-ylmethyl)aniline);disulfate has a molecular weight of 1171.10 g/mol, XLogP of 5.09, 14 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cobalt(2+));methanol;bis(N,N,4-tris(pyridin-2-ylmethyl)aniline);disulfate is sourced from PubChem (CID 139194980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).