tricopper;heptakis(1,10-phenanthroline);bis(pyridin-4-amine);hexaperchlorate

C94H68Cl6Cu3N18O24 — CID 139041412

IUPACtricopper;heptakis(1,10-phenanthroline);bis(pyridin-4-amine);hexaperchlorate
SMILESNc1ccncc1.Nc1ccncc1.[Cu+2].[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/7C12H8N2.2C5H6N2.6ClHO4.3Cu/c7*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*6-5-1-3-7-4-2-5;6*2-1(3,4)5;;;/h7*1-8H;2*1-4H,(H2,6,7);6*(H,2,3,4,5);;;/q;;;;;;;;;;;;;;;3*+2/p-6
InChIKeyRJACQSVABOTZQW-UHFFFAOYSA-H
MW2237.04 g/mol
LogP-7.73
Rot. Bonds

About tricopper;heptakis(1,10-phenanthroline);bis(pyridin-4-amine);hexaperchlorate

tricopper;heptakis(1,10-phenanthroline);bis(pyridin-4-amine);hexaperchlorate (PubChem CID 139041412) has the molecular formula C94H68Cl6Cu3N18O24 and a molecular weight of 2237.04 g/mol. Its IUPAC name is tricopper;heptakis(1,10-phenanthroline);bis(pyridin-4-amine);hexaperchlorate.

Molecular Properties

Compound Nametricopper;heptakis(1,10-phenanthroline);bis(pyridin-4-amine);hexaperchlorate
PubChem CID139041412
Molecular FormulaC94H68Cl6Cu3N18O24
Molecular Weight2237.04 g/mol
Exact Mass2231.07
IUPAC Nametricopper;heptakis(1,10-phenanthroline);bis(pyridin-4-amine);hexaperchlorate
SMILESNc1ccncc1.Nc1ccncc1.[Cu+2].[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/7C12H8N2.2C5H6N2.6ClHO4.3Cu/c7*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*6-5-1-3-7-4-2-5;6*2-1(3,4)5;;;/h7*1-8H;2*1-4H,(H2,6,7);6*(H,2,3,4,5);;;/q;;;;;;;;;;;;;;;3*+2/p-6
InChIKeyRJACQSVABOTZQW-UHFFFAOYSA-H
XLogP-7.73
TPSA811.72 Ų
H-Bond Donors2
H-Bond Acceptors42
Rotatable Bonds
Heavy Atoms145
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002237.04
LogP ≤ 5-7.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

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Related Compounds

Delta-[ru(Bpy)2dppz]2+
CID 57336495
Bis(1,10-phenanthroline);quinoxalino[2,3-f][1,10]phenanthroline;ruthenium
CID 57339425
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
Ru(II)(phen)2(phen-cyclam-2H+)
CID 16683894
Bis(pyrazino[2,3-f]quinoxaline);quinoxalino[2,3-f][1,10]phenanthroline;ruthenium(2+)
CID 57261388
(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

Frequently Asked Questions

What is the IUPAC name of tricopper;heptakis(1,10-phenanthroline);bis(pyridin-4-amine);hexaperchlorate?
The IUPAC name of tricopper;heptakis(1,10-phenanthroline);bis(pyridin-4-amine);hexaperchlorate (CID 139041412) is tricopper;heptakis(1,10-phenanthroline);bis(pyridin-4-amine);hexaperchlorate.
What is the SMILES notation for tricopper;heptakis(1,10-phenanthroline);bis(pyridin-4-amine);hexaperchlorate?
The canonical SMILES for tricopper;heptakis(1,10-phenanthroline);bis(pyridin-4-amine);hexaperchlorate is Nc1ccncc1.Nc1ccncc1.[Cu+2].[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of tricopper;heptakis(1,10-phenanthroline);bis(pyridin-4-amine);hexaperchlorate?
The InChIKey is RJACQSVABOTZQW-UHFFFAOYSA-H. The full InChI is InChI=1S/7C12H8N2.2C5H6N2.6ClHO4.3Cu/c7*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*6-5-1-3-7-4-2-5;6*2-1(3,4)5;;;/h7*1-8H;2*1-4H,(H2,6,7);6*(H,2,3,4,5);;;/q;;;;;;;;;;;;;;;3*+2/p-6.
What are the key properties of tricopper;heptakis(1,10-phenanthroline);bis(pyridin-4-amine);hexaperchlorate?
tricopper;heptakis(1,10-phenanthroline);bis(pyridin-4-amine);hexaperchlorate has a molecular weight of 2237.04 g/mol, XLogP of -7.73, 0 rotatable bonds, 2 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for tricopper;heptakis(1,10-phenanthroline);bis(pyridin-4-amine);hexaperchlorate is sourced from PubChem (CID 139041412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).