dicopper;tris(2-carbazol-9-ylacetate);ethanol;bis(1,10-phenanthroline);perchlorate;hydrate

C68H54ClCu2N7O12 — CID 139175290

IUPACdicopper;tris(2-carbazol-9-ylacetate);ethanol;bis(1,10-phenanthroline);perchlorate;hydrate
SMILESCCO.O.O=C([O-])Cn1c2ccccc2c2ccccc21.O=C([O-])Cn1c2ccccc2c2ccccc21.O=C([O-])Cn1c2ccccc2c2ccccc21.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/3C14H11NO2.2C12H8N2.C2H6O.ClHO4.2Cu.H2O/c3*16-14(17)9-15-12-7-3-1-5-10(12)11-6-2-4-8-13(11)15;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-2-3;2-1(3,4)5;;;/h3*1-8H,9H2,(H,16,17);2*1-8H;3H,2H2,1H3;(H,2,3,4,5);;;1H2/q;;;;;;;2*+2;/p-4
InChIKeyHFUKVNVTWNEPQH-UHFFFAOYSA-J
MW1323.76 g/mol
LogP4.61
Rot. Bonds6

About dicopper;tris(2-carbazol-9-ylacetate);ethanol;bis(1,10-phenanthroline);perchlorate;hydrate

dicopper;tris(2-carbazol-9-ylacetate);ethanol;bis(1,10-phenanthroline);perchlorate;hydrate (PubChem CID 139175290) has the molecular formula C68H54ClCu2N7O12 and a molecular weight of 1323.76 g/mol. Its IUPAC name is dicopper;tris(2-carbazol-9-ylacetate);ethanol;bis(1,10-phenanthroline);perchlorate;hydrate.

Molecular Properties

Compound Namedicopper;tris(2-carbazol-9-ylacetate);ethanol;bis(1,10-phenanthroline);perchlorate;hydrate
PubChem CID139175290
Molecular FormulaC68H54ClCu2N7O12
Molecular Weight1323.76 g/mol
Exact Mass1321.21
IUPAC Namedicopper;tris(2-carbazol-9-ylacetate);ethanol;bis(1,10-phenanthroline);perchlorate;hydrate
SMILESCCO.O.O=C([O-])Cn1c2ccccc2c2ccccc21.O=C([O-])Cn1c2ccccc2c2ccccc21.O=C([O-])Cn1c2ccccc2c2ccccc21.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/3C14H11NO2.2C12H8N2.C2H6O.ClHO4.2Cu.H2O/c3*16-14(17)9-15-12-7-3-1-5-10(12)11-6-2-4-8-13(11)15;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-2-3;2-1(3,4)5;;;/h3*1-8H,9H2,(H,16,17);2*1-8H;3H,2H2,1H3;(H,2,3,4,5);;;1H2/q;;;;;;;2*+2;/p-4
InChIKeyHFUKVNVTWNEPQH-UHFFFAOYSA-J
XLogP4.61
TPSA330.71 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001323.76
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicopper;tris(2-carbazol-9-ylacetate);ethanol;bis(1,10-phenanthroline);perchlorate;hydrate?
The IUPAC name of dicopper;tris(2-carbazol-9-ylacetate);ethanol;bis(1,10-phenanthroline);perchlorate;hydrate (CID 139175290) is dicopper;tris(2-carbazol-9-ylacetate);ethanol;bis(1,10-phenanthroline);perchlorate;hydrate.
What is the SMILES notation for dicopper;tris(2-carbazol-9-ylacetate);ethanol;bis(1,10-phenanthroline);perchlorate;hydrate?
The canonical SMILES for dicopper;tris(2-carbazol-9-ylacetate);ethanol;bis(1,10-phenanthroline);perchlorate;hydrate is CCO.O.O=C([O-])Cn1c2ccccc2c2ccccc21.O=C([O-])Cn1c2ccccc2c2ccccc21.O=C([O-])Cn1c2ccccc2c2ccccc21.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of dicopper;tris(2-carbazol-9-ylacetate);ethanol;bis(1,10-phenanthroline);perchlorate;hydrate?
The InChIKey is HFUKVNVTWNEPQH-UHFFFAOYSA-J. The full InChI is InChI=1S/3C14H11NO2.2C12H8N2.C2H6O.ClHO4.2Cu.H2O/c3*16-14(17)9-15-12-7-3-1-5-10(12)11-6-2-4-8-13(11)15;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-2-3;2-1(3,4)5;;;/h3*1-8H,9H2,(H,16,17);2*1-8H;3H,2H2,1H3;(H,2,3,4,5);;;1H2/q;;;;;;;2*+2;/p-4.
What are the key properties of dicopper;tris(2-carbazol-9-ylacetate);ethanol;bis(1,10-phenanthroline);perchlorate;hydrate?
dicopper;tris(2-carbazol-9-ylacetate);ethanol;bis(1,10-phenanthroline);perchlorate;hydrate has a molecular weight of 1323.76 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;tris(2-carbazol-9-ylacetate);ethanol;bis(1,10-phenanthroline);perchlorate;hydrate is sourced from PubChem (CID 139175290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).