tris(acetonitrile);tris(1,10-phenanthroline-5,6-dione);ruthenium(2+);diperchlorate

C42H27Cl2N9O14Ru — CID 139123486

IUPACtris(acetonitrile);tris(1,10-phenanthroline-5,6-dione);ruthenium(2+);diperchlorate
SMILESCC#N.CC#N.CC#N.O=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Ru+2]
InChIInChI=1S/3C12H6N2O2.3C2H3N.2ClHO4.Ru/c3*15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;3*1-2-3;2*2-1(3,4)5;/h3*1-6H;3*1H3;2*(H,2,3,4,5);/q;;;;;;;;+2/p-2
InChIKeyNLSFQRQGGZDGQA-UHFFFAOYSA-L
MW1053.70 g/mol
LogP-3.36
Rot. Bonds

About tris(acetonitrile);tris(1,10-phenanthroline-5,6-dione);ruthenium(2+);diperchlorate

tris(acetonitrile);tris(1,10-phenanthroline-5,6-dione);ruthenium(2+);diperchlorate (PubChem CID 139123486) has the molecular formula C42H27Cl2N9O14Ru and a molecular weight of 1053.70 g/mol. Its IUPAC name is tris(acetonitrile);tris(1,10-phenanthroline-5,6-dione);ruthenium(2+);diperchlorate.

Molecular Properties

Compound Nametris(acetonitrile);tris(1,10-phenanthroline-5,6-dione);ruthenium(2+);diperchlorate
PubChem CID139123486
Molecular FormulaC42H27Cl2N9O14Ru
Molecular Weight1053.70 g/mol
Exact Mass1053.01
IUPAC Nametris(acetonitrile);tris(1,10-phenanthroline-5,6-dione);ruthenium(2+);diperchlorate
SMILESCC#N.CC#N.CC#N.O=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Ru+2]
InChIInChI=1S/3C12H6N2O2.3C2H3N.2ClHO4.Ru/c3*15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;3*1-2-3;2*2-1(3,4)5;/h3*1-6H;3*1H3;2*(H,2,3,4,5);/q;;;;;;;;+2/p-2
InChIKeyNLSFQRQGGZDGQA-UHFFFAOYSA-L
XLogP-3.36
TPSA435.61 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.70
LogP ≤ 5-3.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4,7-phenanthroline-5,6-dione
CID 6764
6-cyclopropylidene-1,10-phenanthrolin-5-one
CID 70853557
CID 70154137
CID 70154137
tetrakis(acetonitrile);cobalt(2+);bis(2-(1,1-dipyridin-2-ylethyl)pyridine);diperchlorate
CID 139165388
6-methoxypyrrolo[3,4-b]pyridine-5,7-dione
CID 59172841
7-methylbenzo[b][1,10]phenanthroline-5,6-dione
CID 176653841
copper;tetrakis(acetonitrile);diperchlorate
CID 161459784
2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylpropanenitrile
CID 13246849
8-anilino-7-chloroquinoline-5,6-dione
CID 620392
phenanthro[9,10-g]quinoline-9,14-dione
CID 71437214
3,9,12,18-tetrazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene-8,13-dione
CID 11000045
2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)pentanenitrile
CID 61123534

Frequently Asked Questions

What is the IUPAC name of tris(acetonitrile);tris(1,10-phenanthroline-5,6-dione);ruthenium(2+);diperchlorate?
The IUPAC name of tris(acetonitrile);tris(1,10-phenanthroline-5,6-dione);ruthenium(2+);diperchlorate (CID 139123486) is tris(acetonitrile);tris(1,10-phenanthroline-5,6-dione);ruthenium(2+);diperchlorate.
What is the SMILES notation for tris(acetonitrile);tris(1,10-phenanthroline-5,6-dione);ruthenium(2+);diperchlorate?
The canonical SMILES for tris(acetonitrile);tris(1,10-phenanthroline-5,6-dione);ruthenium(2+);diperchlorate is CC#N.CC#N.CC#N.O=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Ru+2].
What is the InChIKey of tris(acetonitrile);tris(1,10-phenanthroline-5,6-dione);ruthenium(2+);diperchlorate?
The InChIKey is NLSFQRQGGZDGQA-UHFFFAOYSA-L. The full InChI is InChI=1S/3C12H6N2O2.3C2H3N.2ClHO4.Ru/c3*15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;3*1-2-3;2*2-1(3,4)5;/h3*1-6H;3*1H3;2*(H,2,3,4,5);/q;;;;;;;;+2/p-2.
What are the key properties of tris(acetonitrile);tris(1,10-phenanthroline-5,6-dione);ruthenium(2+);diperchlorate?
tris(acetonitrile);tris(1,10-phenanthroline-5,6-dione);ruthenium(2+);diperchlorate has a molecular weight of 1053.70 g/mol, XLogP of -3.36, 0 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tris(acetonitrile);tris(1,10-phenanthroline-5,6-dione);ruthenium(2+);diperchlorate is sourced from PubChem (CID 139123486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).