dicopper;(2Z,4Z)-3,4-diacetylhexa-2,4-diene-2,5-diolate;bis(1,10-phenanthroline);ditetrafluoroborate;trihydrate

C34H34B2Cu2F8N4O7 — CID 139076343

IUPACdicopper;(2Z,4Z)-3,4-diacetylhexa-2,4-diene-2,5-diolate;bis(1,10-phenanthroline);ditetrafluoroborate;trihydrate
SMILESCC(=O)C(=C(/C)[O-])/C(C(C)=O)=C(\C)[O-].F[B-](F)(F)F.F[B-](F)(F)F.O.O.O.[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.C10H14O4.2BF4.2Cu.3H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-5(11)9(6(2)12)10(7(3)13)8(4)14;2*2-1(3,4)5;;;;;/h2*1-8H;11,13H,1-4H3;;;;;3*1H2/q;;;2*-1;2*+2;;;/p-2/b;;9-5+,10-7+;;;;;;;
InChIKeyDVCBIAOMJKEMSN-MZOWFESWSA-L
MW911.37 g/mol
LogP5.12
Rot. Bonds3

About dicopper;(2Z,4Z)-3,4-diacetylhexa-2,4-diene-2,5-diolate;bis(1,10-phenanthroline);ditetrafluoroborate;trihydrate

dicopper;(2Z,4Z)-3,4-diacetylhexa-2,4-diene-2,5-diolate;bis(1,10-phenanthroline);ditetrafluoroborate;trihydrate (PubChem CID 139076343) has the molecular formula C34H34B2Cu2F8N4O7 and a molecular weight of 911.37 g/mol. Its IUPAC name is dicopper;(2Z,4Z)-3,4-diacetylhexa-2,4-diene-2,5-diolate;bis(1,10-phenanthroline);ditetrafluoroborate;trihydrate.

Molecular Properties

Compound Namedicopper;(2Z,4Z)-3,4-diacetylhexa-2,4-diene-2,5-diolate;bis(1,10-phenanthroline);ditetrafluoroborate;trihydrate
PubChem CID139076343
Molecular FormulaC34H34B2Cu2F8N4O7
Molecular Weight911.37 g/mol
Exact Mass910.11
IUPAC Namedicopper;(2Z,4Z)-3,4-diacetylhexa-2,4-diene-2,5-diolate;bis(1,10-phenanthroline);ditetrafluoroborate;trihydrate
SMILESCC(=O)C(=C(/C)[O-])/C(C(C)=O)=C(\C)[O-].F[B-](F)(F)F.F[B-](F)(F)F.O.O.O.[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.C10H14O4.2BF4.2Cu.3H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-5(11)9(6(2)12)10(7(3)13)8(4)14;2*2-1(3,4)5;;;;;/h2*1-8H;11,13H,1-4H3;;;;;3*1H2/q;;;2*-1;2*+2;;;/p-2/b;;9-5+,10-7+;;;;;;;
InChIKeyDVCBIAOMJKEMSN-MZOWFESWSA-L
XLogP5.12
TPSA226.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.37
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicopper;(2Z,4Z)-3,4-diacetylhexa-2,4-diene-2,5-diolate;bis(1,10-phenanthroline);ditetrafluoroborate;trihydrate?
The IUPAC name of dicopper;(2Z,4Z)-3,4-diacetylhexa-2,4-diene-2,5-diolate;bis(1,10-phenanthroline);ditetrafluoroborate;trihydrate (CID 139076343) is dicopper;(2Z,4Z)-3,4-diacetylhexa-2,4-diene-2,5-diolate;bis(1,10-phenanthroline);ditetrafluoroborate;trihydrate.
What is the SMILES notation for dicopper;(2Z,4Z)-3,4-diacetylhexa-2,4-diene-2,5-diolate;bis(1,10-phenanthroline);ditetrafluoroborate;trihydrate?
The canonical SMILES for dicopper;(2Z,4Z)-3,4-diacetylhexa-2,4-diene-2,5-diolate;bis(1,10-phenanthroline);ditetrafluoroborate;trihydrate is CC(=O)C(=C(/C)[O-])/C(C(C)=O)=C(\C)[O-].F[B-](F)(F)F.F[B-](F)(F)F.O.O.O.[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of dicopper;(2Z,4Z)-3,4-diacetylhexa-2,4-diene-2,5-diolate;bis(1,10-phenanthroline);ditetrafluoroborate;trihydrate?
The InChIKey is DVCBIAOMJKEMSN-MZOWFESWSA-L. The full InChI is InChI=1S/2C12H8N2.C10H14O4.2BF4.2Cu.3H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-5(11)9(6(2)12)10(7(3)13)8(4)14;2*2-1(3,4)5;;;;;/h2*1-8H;11,13H,1-4H3;;;;;3*1H2/q;;;2*-1;2*+2;;;/p-2/b;;9-5+,10-7+;;;;;;;.
What are the key properties of dicopper;(2Z,4Z)-3,4-diacetylhexa-2,4-diene-2,5-diolate;bis(1,10-phenanthroline);ditetrafluoroborate;trihydrate?
dicopper;(2Z,4Z)-3,4-diacetylhexa-2,4-diene-2,5-diolate;bis(1,10-phenanthroline);ditetrafluoroborate;trihydrate has a molecular weight of 911.37 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;(2Z,4Z)-3,4-diacetylhexa-2,4-diene-2,5-diolate;bis(1,10-phenanthroline);ditetrafluoroborate;trihydrate is sourced from PubChem (CID 139076343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).