bis(2-[4-carboxylato-6-(4-carboxylato-2-pyridinyl)-2-pyridinyl]-3,5,6-trithiocyanatopyridine-4-carboxylate);tris(ruthenium(2+))

C42H10N12O12Ru3S6 — CID 173170492

IUPACbis(2-[4-carboxylato-6-(4-carboxylato-2-pyridinyl)-2-pyridinyl]-3,5,6-trithiocyanatopyridine-4-carboxylate);tris(ruthenium(2+))
SMILESN#CSc1nc(-c2cc(C(=O)[O-])cc(-c3cc(C(=O)[O-])ccn3)n2)c(SC#N)c(C(=O)[O-])c1SC#N.N#CSc1nc(-c2cc(C(=O)[O-])cc(-c3cc(C(=O)[O-])ccn3)n2)c(SC#N)c(C(=O)[O-])c1SC#N.[Ru+2].[Ru+2].[Ru+2]
InChIInChI=1S/2C21H8N6O6S3.3Ru/c2*22-6-34-16-14(21(32)33)17(35-7-23)18(36-8-24)27-15(16)13-5-10(20(30)31)4-12(26-13)11-3-9(19(28)29)1-2-25-11;;;/h2*1-5H,(H,28,29)(H,30,31)(H,32,33);;;/q;;3*+2/p-6
InChIKeyFWXXDZCLDPSVGD-UHFFFAOYSA-H
MW1370.23 g/mol
LogP0.02
Rot. Bonds16

About bis(2-[4-carboxylato-6-(4-carboxylato-2-pyridinyl)-2-pyridinyl]-3,5,6-trithiocyanatopyridine-4-carboxylate);tris(ruthenium(2+))

bis(2-[4-carboxylato-6-(4-carboxylato-2-pyridinyl)-2-pyridinyl]-3,5,6-trithiocyanatopyridine-4-carboxylate);tris(ruthenium(2+)) (PubChem CID 173170492) has the molecular formula C42H10N12O12Ru3S6 and a molecular weight of 1370.23 g/mol. Its IUPAC name is bis(2-[4-carboxylato-6-(4-carboxylato-2-pyridinyl)-2-pyridinyl]-3,5,6-trithiocyanatopyridine-4-carboxylate);tris(ruthenium(2+)).

Molecular Properties

Compound Namebis(2-[4-carboxylato-6-(4-carboxylato-2-pyridinyl)-2-pyridinyl]-3,5,6-trithiocyanatopyridine-4-carboxylate);tris(ruthenium(2+))
PubChem CID173170492
Molecular FormulaC42H10N12O12Ru3S6
Molecular Weight1370.23 g/mol
Exact Mass1371.60
IUPAC Namebis(2-[4-carboxylato-6-(4-carboxylato-2-pyridinyl)-2-pyridinyl]-3,5,6-trithiocyanatopyridine-4-carboxylate);tris(ruthenium(2+))
SMILESN#CSc1nc(-c2cc(C(=O)[O-])cc(-c3cc(C(=O)[O-])ccn3)n2)c(SC#N)c(C(=O)[O-])c1SC#N.N#CSc1nc(-c2cc(C(=O)[O-])cc(-c3cc(C(=O)[O-])ccn3)n2)c(SC#N)c(C(=O)[O-])c1SC#N.[Ru+2].[Ru+2].[Ru+2]
InChIInChI=1S/2C21H8N6O6S3.3Ru/c2*22-6-34-16-14(21(32)33)17(35-7-23)18(36-8-24)27-15(16)13-5-10(20(30)31)4-12(26-13)11-3-9(19(28)29)1-2-25-11;;;/h2*1-5H,(H,28,29)(H,30,31)(H,32,33);;;/q;;3*+2/p-6
InChIKeyFWXXDZCLDPSVGD-UHFFFAOYSA-H
XLogP0.02
TPSA460.86 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001370.23
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-[4-carboxylato-6-(4-carboxylato-2-pyridinyl)-2-pyridinyl]-3,5,6-trithiocyanatopyridine-4-carboxylate);tris(ruthenium(2+))?
The IUPAC name of bis(2-[4-carboxylato-6-(4-carboxylato-2-pyridinyl)-2-pyridinyl]-3,5,6-trithiocyanatopyridine-4-carboxylate);tris(ruthenium(2+)) (CID 173170492) is bis(2-[4-carboxylato-6-(4-carboxylato-2-pyridinyl)-2-pyridinyl]-3,5,6-trithiocyanatopyridine-4-carboxylate);tris(ruthenium(2+)).
What is the SMILES notation for bis(2-[4-carboxylato-6-(4-carboxylato-2-pyridinyl)-2-pyridinyl]-3,5,6-trithiocyanatopyridine-4-carboxylate);tris(ruthenium(2+))?
The canonical SMILES for bis(2-[4-carboxylato-6-(4-carboxylato-2-pyridinyl)-2-pyridinyl]-3,5,6-trithiocyanatopyridine-4-carboxylate);tris(ruthenium(2+)) is N#CSc1nc(-c2cc(C(=O)[O-])cc(-c3cc(C(=O)[O-])ccn3)n2)c(SC#N)c(C(=O)[O-])c1SC#N.N#CSc1nc(-c2cc(C(=O)[O-])cc(-c3cc(C(=O)[O-])ccn3)n2)c(SC#N)c(C(=O)[O-])c1SC#N.[Ru+2].[Ru+2].[Ru+2].
What is the InChIKey of bis(2-[4-carboxylato-6-(4-carboxylato-2-pyridinyl)-2-pyridinyl]-3,5,6-trithiocyanatopyridine-4-carboxylate);tris(ruthenium(2+))?
The InChIKey is FWXXDZCLDPSVGD-UHFFFAOYSA-H. The full InChI is InChI=1S/2C21H8N6O6S3.3Ru/c2*22-6-34-16-14(21(32)33)17(35-7-23)18(36-8-24)27-15(16)13-5-10(20(30)31)4-12(26-13)11-3-9(19(28)29)1-2-25-11;;;/h2*1-5H,(H,28,29)(H,30,31)(H,32,33);;;/q;;3*+2/p-6.
What are the key properties of bis(2-[4-carboxylato-6-(4-carboxylato-2-pyridinyl)-2-pyridinyl]-3,5,6-trithiocyanatopyridine-4-carboxylate);tris(ruthenium(2+))?
bis(2-[4-carboxylato-6-(4-carboxylato-2-pyridinyl)-2-pyridinyl]-3,5,6-trithiocyanatopyridine-4-carboxylate);tris(ruthenium(2+)) has a molecular weight of 1370.23 g/mol, XLogP of 0.02, 16 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[4-carboxylato-6-(4-carboxylato-2-pyridinyl)-2-pyridinyl]-3,5,6-trithiocyanatopyridine-4-carboxylate);tris(ruthenium(2+)) is sourced from PubChem (CID 173170492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).