tricopper;tris(ethane-1,2-diol);hexakis(1,10-phenanthroline);triselenate

C78H66Cu3N12O18Se3 — CID 139050957

IUPACtricopper;tris(ethane-1,2-diol);hexakis(1,10-phenanthroline);triselenate
SMILESO=[Se](=O)([O-])[O-].O=[Se](=O)([O-])[O-].O=[Se](=O)([O-])[O-].OCCO.OCCO.OCCO.[Cu+2].[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/6C12H8N2.3C2H6O2.3Cu.3H2O4Se/c6*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*3-1-2-4;;;;3*1-5(2,3)4/h6*1-8H;3*3-4H,1-2H2;;;;3*(H2,1,2,3,4)/q;;;;;;;;;3*+2;;;/p-6
InChIKeyMUUZBSVLIKYUQW-UHFFFAOYSA-H
MW1886.97 g/mol
LogP4.61
Rot. Bonds3

About tricopper;tris(ethane-1,2-diol);hexakis(1,10-phenanthroline);triselenate

tricopper;tris(ethane-1,2-diol);hexakis(1,10-phenanthroline);triselenate (PubChem CID 139050957) has the molecular formula C78H66Cu3N12O18Se3 and a molecular weight of 1886.97 g/mol. Its IUPAC name is tricopper;tris(ethane-1,2-diol);hexakis(1,10-phenanthroline);triselenate.

Molecular Properties

Compound Nametricopper;tris(ethane-1,2-diol);hexakis(1,10-phenanthroline);triselenate
PubChem CID139050957
Molecular FormulaC78H66Cu3N12O18Se3
Molecular Weight1886.97 g/mol
Exact Mass1887.00
IUPAC Nametricopper;tris(ethane-1,2-diol);hexakis(1,10-phenanthroline);triselenate
SMILESO=[Se](=O)([O-])[O-].O=[Se](=O)([O-])[O-].O=[Se](=O)([O-])[O-].OCCO.OCCO.OCCO.[Cu+2].[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/6C12H8N2.3C2H6O2.3Cu.3H2O4Se/c6*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*3-1-2-4;;;;3*1-5(2,3)4/h6*1-8H;3*3-4H,1-2H2;;;;3*(H2,1,2,3,4)/q;;;;;;;;;3*+2;;;/p-6
InChIKeyMUUZBSVLIKYUQW-UHFFFAOYSA-H
XLogP4.61
TPSA516.84 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds3
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001886.97
LogP ≤ 54.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

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Related Compounds

Ru(II)(phen)2(phen-cyclam-Ni(II)
CID 16683885
Ru(II)(phen)2(phen-cyclam-Cu(II)
CID 16683886
Ru(II)(phen)2(phen-cyclam-Fe(III))
CID 16683887
Ru(II)(phen)2(phen-cyclam-Co(III)-Cl2)
CID 16683888
(Mu-11,11'-Bidipyrido[3,2-A:2',3'-C]phenazine-1kappa~2~n~4~,N~5~:2kappa~2~n~4'~,N~5'~)[tetrakis(1,10-Phenanthroline-Kappa~2~n~1~,N~10~)]diruthenium
CID 73010381
Tetrakis(2,2'-Bipyridine-Kappa~2~n~1~,N~1'~)(Mu-Tetrapyrido[3,2-A:2',3'-C:3'',2''-H:2''',3'''-J]phenazine-1kappa~2~n~4~,N~5~:2kappa~2~n~13~,N~14~)diruthenium(4+) L Enantiomer
CID 71737795
Tris(1,10-phenanthroline)ruthenium(2+)
CID 9548754
Tris(4,7-diphenyl-1,10-phenanthroline)ruthenium(2+)
CID 11980300
Octakis(palladium(2+));octakis(1,10-phenanthroline);octakis(trifluoromethanesulfonate);octaacetate;dihydrate
CID 139097437
Copper;bis(copper(1+));bis(cyclopentane-1,2,3,4,5-pentone);pentakis(1,10-phenanthroline);bis(trifluoromethanesulfonate)
CID 139154642
Cobalt(3+);tris(1,10-phenanthroline);perchlorate
CID 176468466
Dichlorotris(1,10-phenanthroline)ruthenium(II) hydrate
CID 59869622

Frequently Asked Questions

What is the IUPAC name of tricopper;tris(ethane-1,2-diol);hexakis(1,10-phenanthroline);triselenate?
The IUPAC name of tricopper;tris(ethane-1,2-diol);hexakis(1,10-phenanthroline);triselenate (CID 139050957) is tricopper;tris(ethane-1,2-diol);hexakis(1,10-phenanthroline);triselenate.
What is the SMILES notation for tricopper;tris(ethane-1,2-diol);hexakis(1,10-phenanthroline);triselenate?
The canonical SMILES for tricopper;tris(ethane-1,2-diol);hexakis(1,10-phenanthroline);triselenate is O=[Se](=O)([O-])[O-].O=[Se](=O)([O-])[O-].O=[Se](=O)([O-])[O-].OCCO.OCCO.OCCO.[Cu+2].[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of tricopper;tris(ethane-1,2-diol);hexakis(1,10-phenanthroline);triselenate?
The InChIKey is MUUZBSVLIKYUQW-UHFFFAOYSA-H. The full InChI is InChI=1S/6C12H8N2.3C2H6O2.3Cu.3H2O4Se/c6*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*3-1-2-4;;;;3*1-5(2,3)4/h6*1-8H;3*3-4H,1-2H2;;;;3*(H2,1,2,3,4)/q;;;;;;;;;3*+2;;;/p-6.
What are the key properties of tricopper;tris(ethane-1,2-diol);hexakis(1,10-phenanthroline);triselenate?
tricopper;tris(ethane-1,2-diol);hexakis(1,10-phenanthroline);triselenate has a molecular weight of 1886.97 g/mol, XLogP of 4.61, 3 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for tricopper;tris(ethane-1,2-diol);hexakis(1,10-phenanthroline);triselenate is sourced from PubChem (CID 139050957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).