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

C40H44Cl2Cu2N4O14S2 — CID 139137272

IUPACdicopper;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
SMILESCC(=O)/C(=C(/C)[O-])c1ccc(/C(C(C)=O)=C(\C)[O-])cc1.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/C16H18O4.2C10H8N2.2C2H6OS.2ClHO4.2Cu/c1-9(17)15(10(2)18)13-5-7-14(8-6-13)16(11(3)19)12(4)20;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-4(2)3;2*2-1(3,4)5;;/h5-8,17,19H,1-4H3;2*1-8H;2*1-2H3;2*(H,2,3,4,5);;/q;;;;;;;2*+2/p-4/b15-9+,16-11+;;;;;;;;
InChIKeyWINXULYDVIYYNI-DNVDSXKASA-J
MW1066.94 g/mol
LogP-4.19
Rot. Bonds6

About 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

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 (PubChem CID 139137272) has the molecular formula C40H44Cl2Cu2N4O14S2 and a molecular weight of 1066.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedicopper;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
PubChem CID139137272
Molecular FormulaC40H44Cl2Cu2N4O14S2
Molecular Weight1066.94 g/mol
Exact Mass1064.03
IUPAC Namedicopper;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
SMILESCC(=O)/C(=C(/C)[O-])c1ccc(/C(C(C)=O)=C(\C)[O-])cc1.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/C16H18O4.2C10H8N2.2C2H6OS.2ClHO4.2Cu/c1-9(17)15(10(2)18)13-5-7-14(8-6-13)16(11(3)19)12(4)20;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-4(2)3;2*2-1(3,4)5;;/h5-8,17,19H,1-4H3;2*1-8H;2*1-2H3;2*(H,2,3,4,5);;/q;;;;;;;2*+2/p-4/b15-9+,16-11+;;;;;;;;
InChIKeyWINXULYDVIYYNI-DNVDSXKASA-J
XLogP-4.19
TPSA350.44 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001066.94
LogP ≤ 5-4.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)/C(=C(/C)[O-])c1ccc(/C(C(C)=O)=C(\C)[O-])cc1.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-[4-[(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 WINXULYDVIYYNI-DNVDSXKASA-J. The full InChI is InChI=1S/C16H18O4.2C10H8N2.2C2H6OS.2ClHO4.2Cu/c1-9(17)15(10(2)18)13-5-7-14(8-6-13)16(11(3)19)12(4)20;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-4(2)3;2*2-1(3,4)5;;/h5-8,17,19H,1-4H3;2*1-8H;2*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-[4-[(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-[4-[(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 1066.94 g/mol, XLogP of -4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139137272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).