dicopper;tetrakis(4-benzoylbenzoate);oxolane

C72H68Cu2O16 — CID 139094511

IUPACdicopper;tetrakis(4-benzoylbenzoate);oxolane
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.O=C([O-])c1ccc(C(=O)c2ccccc2)cc1.O=C([O-])c1ccc(C(=O)c2ccccc2)cc1.O=C([O-])c1ccc(C(=O)c2ccccc2)cc1.O=C([O-])c1ccc(C(=O)c2ccccc2)cc1.[Cu+2].[Cu+2]
InChIInChI=1S/4C14H10O3.4C4H8O.2Cu/c4*15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;4*1-2-4-5-3-1;;/h4*1-9H,(H,16,17);4*1-4H2;;/q;;;;;;;;2*+2/p-4
InChIKeyKHMCLEOBAMOMSD-UHFFFAOYSA-J
MW1316.41 g/mol
LogP8.31
Rot. Bonds12

About dicopper;tetrakis(4-benzoylbenzoate);oxolane

dicopper;tetrakis(4-benzoylbenzoate);oxolane (PubChem CID 139094511) has the molecular formula C72H68Cu2O16 and a molecular weight of 1316.41 g/mol. Its IUPAC name is dicopper;tetrakis(4-benzoylbenzoate);oxolane.

Molecular Properties

Compound Namedicopper;tetrakis(4-benzoylbenzoate);oxolane
PubChem CID139094511
Molecular FormulaC72H68Cu2O16
Molecular Weight1316.41 g/mol
Exact Mass1314.31
IUPAC Namedicopper;tetrakis(4-benzoylbenzoate);oxolane
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.O=C([O-])c1ccc(C(=O)c2ccccc2)cc1.O=C([O-])c1ccc(C(=O)c2ccccc2)cc1.O=C([O-])c1ccc(C(=O)c2ccccc2)cc1.O=C([O-])c1ccc(C(=O)c2ccccc2)cc1.[Cu+2].[Cu+2]
InChIInChI=1S/4C14H10O3.4C4H8O.2Cu/c4*15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;4*1-2-4-5-3-1;;/h4*1-9H,(H,16,17);4*1-4H2;;/q;;;;;;;;2*+2/p-4
InChIKeyKHMCLEOBAMOMSD-UHFFFAOYSA-J
XLogP8.31
TPSA265.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001316.41
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Related Compounds

Oxolane;bis(ruthenium(2+));bis(ruthenium(3+));octakis(2-(trifluoromethyl)benzoate);ditetrafluoroborate
CID 139142717
Bis(4-ethenylbenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)
CID 139044573
Bis(4-fluorobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)
CID 139044824
Bis(4-iodobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)
CID 139044827
[Mo2(O2C-Ph-p-F)4],2THF
CID 139044828
Tetrakis(mu-4-ethylbenzoato-kappa^2^O:O')bis[(4-ethylbenzoic acid-kappaO)copper(II)]
CID 139074858
Oxolane;4-[1,2,2-tris(4-carboxyphenyl)ethenyl]benzoic acid
CID 139116835
Octakis(anthracene-9-carboxylate);tetrakis(molybdenum(2+));oxolane
CID 139118904
Oxolane;tetrakis(2,4,6-tri(propan-2-yl)benzoate);bis(tungsten(2+))
CID 139126703
Oxolane;bis(ruthenium(2+));tetrabenzoate
CID 139130503
Tetrakis(naphthalene-1-carboxylate);oxolane;bis(ruthenium(2+))
CID 139130504
Octakis(anthracene-9-carboxylate);oxolane;tetrakis(ruthenium(2+))
CID 139130505

Frequently Asked Questions

What is the IUPAC name of dicopper;tetrakis(4-benzoylbenzoate);oxolane?
The IUPAC name of dicopper;tetrakis(4-benzoylbenzoate);oxolane (CID 139094511) is dicopper;tetrakis(4-benzoylbenzoate);oxolane.
What is the SMILES notation for dicopper;tetrakis(4-benzoylbenzoate);oxolane?
The canonical SMILES for dicopper;tetrakis(4-benzoylbenzoate);oxolane is C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.O=C([O-])c1ccc(C(=O)c2ccccc2)cc1.O=C([O-])c1ccc(C(=O)c2ccccc2)cc1.O=C([O-])c1ccc(C(=O)c2ccccc2)cc1.O=C([O-])c1ccc(C(=O)c2ccccc2)cc1.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;tetrakis(4-benzoylbenzoate);oxolane?
The InChIKey is KHMCLEOBAMOMSD-UHFFFAOYSA-J. The full InChI is InChI=1S/4C14H10O3.4C4H8O.2Cu/c4*15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;4*1-2-4-5-3-1;;/h4*1-9H,(H,16,17);4*1-4H2;;/q;;;;;;;;2*+2/p-4.
What are the key properties of dicopper;tetrakis(4-benzoylbenzoate);oxolane?
dicopper;tetrakis(4-benzoylbenzoate);oxolane has a molecular weight of 1316.41 g/mol, XLogP of 8.31, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;tetrakis(4-benzoylbenzoate);oxolane is sourced from PubChem (CID 139094511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).