dicopper;methylsulfinylmethane;(Z)-3-[3-[(Z)-2-oxido-4-oxopent-2-en-3-yl]phenyl]-4-oxopent-2-en-2-olate;bis(2-pyridin-2-ylpyridine);diperchlorate

C44H56Cl2Cu2N4O16S4 — CID 139137273

IUPACdicopper;methylsulfinylmethane;(Z)-3-[3-[(Z)-2-oxido-4-oxopent-2-en-3-yl]phenyl]-4-oxopent-2-en-2-olate;bis(2-pyridin-2-ylpyridine);diperchlorate
SMILESCC(=O)/C(=C(/C)[O-])c1cccc(/C(C(C)=O)=C(\C)[O-])c1.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C16H18O4.2C10H8N2.4C2H6OS.2ClHO4.2Cu/c1-9(17)15(10(2)18)13-6-5-7-14(8-13)16(11(3)19)12(4)20;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*1-4(2)3;2*2-1(3,4)5;;/h5-8,17,19H,1-4H3;2*1-8H;4*1-2H3;2*(H,2,3,4,5);;/q;;;;;;;;;2*+2/p-4/b15-9+,16-11+;;;;;;;;;;
InChIKeyLDPATJCVHYRWHK-RTESSNEKSA-J
MW1223.21 g/mol
LogP-4.20
Rot. Bonds6

About dicopper;methylsulfinylmethane;(Z)-3-[3-[(Z)-2-oxido-4-oxopent-2-en-3-yl]phenyl]-4-oxopent-2-en-2-olate;bis(2-pyridin-2-ylpyridine);diperchlorate

dicopper;methylsulfinylmethane;(Z)-3-[3-[(Z)-2-oxido-4-oxopent-2-en-3-yl]phenyl]-4-oxopent-2-en-2-olate;bis(2-pyridin-2-ylpyridine);diperchlorate (PubChem CID 139137273) has the molecular formula C44H56Cl2Cu2N4O16S4 and a molecular weight of 1223.21 g/mol. Its IUPAC name is dicopper;methylsulfinylmethane;(Z)-3-[3-[(Z)-2-oxido-4-oxopent-2-en-3-yl]phenyl]-4-oxopent-2-en-2-olate;bis(2-pyridin-2-ylpyridine);diperchlorate.

Molecular Properties

Compound Namedicopper;methylsulfinylmethane;(Z)-3-[3-[(Z)-2-oxido-4-oxopent-2-en-3-yl]phenyl]-4-oxopent-2-en-2-olate;bis(2-pyridin-2-ylpyridine);diperchlorate
PubChem CID139137273
Molecular FormulaC44H56Cl2Cu2N4O16S4
Molecular Weight1223.21 g/mol
Exact Mass1220.05
IUPAC Namedicopper;methylsulfinylmethane;(Z)-3-[3-[(Z)-2-oxido-4-oxopent-2-en-3-yl]phenyl]-4-oxopent-2-en-2-olate;bis(2-pyridin-2-ylpyridine);diperchlorate
SMILESCC(=O)/C(=C(/C)[O-])c1cccc(/C(C(C)=O)=C(\C)[O-])c1.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C16H18O4.2C10H8N2.4C2H6OS.2ClHO4.2Cu/c1-9(17)15(10(2)18)13-6-5-7-14(8-13)16(11(3)19)12(4)20;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*1-4(2)3;2*2-1(3,4)5;;/h5-8,17,19H,1-4H3;2*1-8H;4*1-2H3;2*(H,2,3,4,5);;/q;;;;;;;;;2*+2/p-4/b15-9+,16-11+;;;;;;;;;;
InChIKeyLDPATJCVHYRWHK-RTESSNEKSA-J
XLogP-4.20
TPSA384.58 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001223.21
LogP ≤ 5-4.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dicopper;methylsulfinylmethane;(Z)-3-[3-[(Z)-2-oxido-4-oxopent-2-en-3-yl]phenyl]-4-oxopent-2-en-2-olate;bis(2-pyridin-2-ylpyridine);diperchlorate 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

bis(2,2'-Bipyridyl)-tris(mu2-1,3-bis(4,4,4-Trifluoro-3-oxido-1-(oxo)but-2-en-1-yl)phenyl)-di-europium(iii) dichloromethane solvate
CID 139139443
bis(2,2'-Bipyridyl)-tris(mu2-1,3-bis(4,4,4-Trifluoro-3-oxido-1-(oxo)but-2-en-1-yl)phenyl)-di-Samarium(iii) dichloromethane solvate
CID 139139445
dicopper;methylsulfinylmethane;(Z)-3-[4-[(Z)-2-oxido-4-oxopent-2-en-3-yl]phenyl]-4-oxopent-2-en-2-olate;bis(2-pyridin-2-ylpyridine);diperchlorate
CID 139137272
dicopper;oxidanium;(Z)-3-[2-[(Z)-2-oxido-4-oxopent-2-en-3-yl]phenyl]-4-oxopent-2-en-2-olate;tris(propan-2-one);bis(2-pyridin-2-ylpyridine);diperchlorate;hydrate
CID 168337746
Bis(1-[2-(4-acetyl-2-pyridinyl)-4-pyridinyl]ethanone);ruthenium(2+);diisothiocyanate
CID 58667393
Decane-1-thiol;methanone;1-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propan-2-one;propane;2-pyridin-2-ylpyridine;ruthenium(4+)
CID 159810418
2,2-Dimethyl-6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]hexan-3-one;bis([2-(4-methyl-2-pyridinyl)-4-pyridinyl]methanesulfonic acid);ruthenium(2+);bis(sulfur trioxide)
CID 161713713

Frequently Asked Questions

What is the IUPAC name of dicopper;methylsulfinylmethane;(Z)-3-[3-[(Z)-2-oxido-4-oxopent-2-en-3-yl]phenyl]-4-oxopent-2-en-2-olate;bis(2-pyridin-2-ylpyridine);diperchlorate?
The IUPAC name of dicopper;methylsulfinylmethane;(Z)-3-[3-[(Z)-2-oxido-4-oxopent-2-en-3-yl]phenyl]-4-oxopent-2-en-2-olate;bis(2-pyridin-2-ylpyridine);diperchlorate (CID 139137273) is dicopper;methylsulfinylmethane;(Z)-3-[3-[(Z)-2-oxido-4-oxopent-2-en-3-yl]phenyl]-4-oxopent-2-en-2-olate;bis(2-pyridin-2-ylpyridine);diperchlorate.
What is the SMILES notation for dicopper;methylsulfinylmethane;(Z)-3-[3-[(Z)-2-oxido-4-oxopent-2-en-3-yl]phenyl]-4-oxopent-2-en-2-olate;bis(2-pyridin-2-ylpyridine);diperchlorate?
The canonical SMILES for dicopper;methylsulfinylmethane;(Z)-3-[3-[(Z)-2-oxido-4-oxopent-2-en-3-yl]phenyl]-4-oxopent-2-en-2-olate;bis(2-pyridin-2-ylpyridine);diperchlorate is CC(=O)/C(=C(/C)[O-])c1cccc(/C(C(C)=O)=C(\C)[O-])c1.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of dicopper;methylsulfinylmethane;(Z)-3-[3-[(Z)-2-oxido-4-oxopent-2-en-3-yl]phenyl]-4-oxopent-2-en-2-olate;bis(2-pyridin-2-ylpyridine);diperchlorate?
The InChIKey is LDPATJCVHYRWHK-RTESSNEKSA-J. The full InChI is InChI=1S/C16H18O4.2C10H8N2.4C2H6OS.2ClHO4.2Cu/c1-9(17)15(10(2)18)13-6-5-7-14(8-13)16(11(3)19)12(4)20;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*1-4(2)3;2*2-1(3,4)5;;/h5-8,17,19H,1-4H3;2*1-8H;4*1-2H3;2*(H,2,3,4,5);;/q;;;;;;;;;2*+2/p-4/b15-9+,16-11+;;;;;;;;;;.
What are the key properties of dicopper;methylsulfinylmethane;(Z)-3-[3-[(Z)-2-oxido-4-oxopent-2-en-3-yl]phenyl]-4-oxopent-2-en-2-olate;bis(2-pyridin-2-ylpyridine);diperchlorate?
dicopper;methylsulfinylmethane;(Z)-3-[3-[(Z)-2-oxido-4-oxopent-2-en-3-yl]phenyl]-4-oxopent-2-en-2-olate;bis(2-pyridin-2-ylpyridine);diperchlorate has a molecular weight of 1223.21 g/mol, XLogP of -4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;methylsulfinylmethane;(Z)-3-[3-[(Z)-2-oxido-4-oxopent-2-en-3-yl]phenyl]-4-oxopent-2-en-2-olate;bis(2-pyridin-2-ylpyridine);diperchlorate is sourced from PubChem (CID 139137273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).