bis(1-[2-(4-acetyl-2-pyridinyl)-4-pyridinyl]ethanone);ruthenium(2+);diisothiocyanate

C30H24N6O4RuS2 — CID 58667393

IUPACbis(1-[2-(4-acetyl-2-pyridinyl)-4-pyridinyl]ethanone);ruthenium(2+);diisothiocyanate
SMILESCC(=O)c1ccnc(-c2cc(C(C)=O)ccn2)c1.CC(=O)c1ccnc(-c2cc(C(C)=O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/2C14H12N2O2.2CNS.Ru/c2*1-9(17)11-3-5-15-13(7-11)14-8-12(10(2)18)4-6-16-14;2*2-1-3;/h2*3-8H,1-2H3;;;/q;;2*-1;+2
InChIKeyUPKSJGQKXKSJIS-UHFFFAOYSA-N
MW697.76 g/mol
LogP6.41
Rot. Bonds6

About bis(1-[2-(4-acetyl-2-pyridinyl)-4-pyridinyl]ethanone);ruthenium(2+);diisothiocyanate

bis(1-[2-(4-acetyl-2-pyridinyl)-4-pyridinyl]ethanone);ruthenium(2+);diisothiocyanate (PubChem CID 58667393) has the molecular formula C30H24N6O4RuS2 and a molecular weight of 697.76 g/mol. Its IUPAC name is bis(1-[2-(4-acetyl-2-pyridinyl)-4-pyridinyl]ethanone);ruthenium(2+);diisothiocyanate.

Molecular Properties

Compound Namebis(1-[2-(4-acetyl-2-pyridinyl)-4-pyridinyl]ethanone);ruthenium(2+);diisothiocyanate
PubChem CID58667393
Molecular FormulaC30H24N6O4RuS2
Molecular Weight697.76 g/mol
Exact Mass698.03
IUPAC Namebis(1-[2-(4-acetyl-2-pyridinyl)-4-pyridinyl]ethanone);ruthenium(2+);diisothiocyanate
SMILESCC(=O)c1ccnc(-c2cc(C(C)=O)ccn2)c1.CC(=O)c1ccnc(-c2cc(C(C)=O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/2C14H12N2O2.2CNS.Ru/c2*1-9(17)11-3-5-15-13(7-11)14-8-12(10(2)18)4-6-16-14;2*2-1-3;/h2*3-8H,1-2H3;;;/q;;2*-1;+2
InChIKeyUPKSJGQKXKSJIS-UHFFFAOYSA-N
XLogP6.41
TPSA164.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.76
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1-[2-(4-acetyl-2-pyridinyl)-4-pyridinyl]ethanone);ruthenium(2+);diisothiocyanate?
The IUPAC name of bis(1-[2-(4-acetyl-2-pyridinyl)-4-pyridinyl]ethanone);ruthenium(2+);diisothiocyanate (CID 58667393) is bis(1-[2-(4-acetyl-2-pyridinyl)-4-pyridinyl]ethanone);ruthenium(2+);diisothiocyanate.
What is the SMILES notation for bis(1-[2-(4-acetyl-2-pyridinyl)-4-pyridinyl]ethanone);ruthenium(2+);diisothiocyanate?
The canonical SMILES for bis(1-[2-(4-acetyl-2-pyridinyl)-4-pyridinyl]ethanone);ruthenium(2+);diisothiocyanate is CC(=O)c1ccnc(-c2cc(C(C)=O)ccn2)c1.CC(=O)c1ccnc(-c2cc(C(C)=O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2].
What is the InChIKey of bis(1-[2-(4-acetyl-2-pyridinyl)-4-pyridinyl]ethanone);ruthenium(2+);diisothiocyanate?
The InChIKey is UPKSJGQKXKSJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H12N2O2.2CNS.Ru/c2*1-9(17)11-3-5-15-13(7-11)14-8-12(10(2)18)4-6-16-14;2*2-1-3;/h2*3-8H,1-2H3;;;/q;;2*-1;+2.
What are the key properties of bis(1-[2-(4-acetyl-2-pyridinyl)-4-pyridinyl]ethanone);ruthenium(2+);diisothiocyanate?
bis(1-[2-(4-acetyl-2-pyridinyl)-4-pyridinyl]ethanone);ruthenium(2+);diisothiocyanate has a molecular weight of 697.76 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[2-(4-acetyl-2-pyridinyl)-4-pyridinyl]ethanone);ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 58667393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).