methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);diisothiocyanate

C30H22N6O8RuS2 — CID 22961773

IUPACmethyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);diisothiocyanate
SMILESCOC(=O)c1ccnc(-c2cc(C(=O)OC)cc(-c3cc(C(=O)OC)cc(-c4cc(C(=O)OC)ccn4)n3)n2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C28H22N4O8.2CNS.Ru/c1-37-25(33)15-5-7-29-19(9-15)21-11-17(27(35)39-3)13-23(31-21)24-14-18(28(36)40-4)12-22(32-24)20-10-16(6-8-30-20)26(34)38-2;2*2-1-3;/h5-14H,1-4H3;;;/q;2*-1;+2
InChIKeyWMLPUAGEYJGIFZ-UHFFFAOYSA-N
MW759.74 g/mol
LogP4.73
Rot. Bonds7

About methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);diisothiocyanate

methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);diisothiocyanate (PubChem CID 22961773) has the molecular formula C30H22N6O8RuS2 and a molecular weight of 759.74 g/mol. Its IUPAC name is methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);diisothiocyanate.

Molecular Properties

Compound Namemethyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);diisothiocyanate
PubChem CID22961773
Molecular FormulaC30H22N6O8RuS2
Molecular Weight759.74 g/mol
Exact Mass760.00
IUPAC Namemethyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);diisothiocyanate
SMILESCOC(=O)c1ccnc(-c2cc(C(=O)OC)cc(-c3cc(C(=O)OC)cc(-c4cc(C(=O)OC)ccn4)n3)n2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C28H22N4O8.2CNS.Ru/c1-37-25(33)15-5-7-29-19(9-15)21-11-17(27(35)39-3)13-23(31-21)24-14-18(28(36)40-4)12-22(32-24)20-10-16(6-8-30-20)26(34)38-2;2*2-1-3;/h5-14H,1-4H3;;;/q;2*-1;+2
InChIKeyWMLPUAGEYJGIFZ-UHFFFAOYSA-N
XLogP4.73
TPSA201.36 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.74
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);diisothiocyanate with MolForge

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Related Compounds

Bis(isothiocyanato)bis(2,2'-bipyridyl-4,4'-dicarboxylato)ruthenium(II)
CID 10985370
Di-tetrabutylammonium cis-bis(isothiocyanato)bis(2,2'-bipyridyl-4,4'-dicarboxylato)ruthenium(II), 95% (NMR)
CID 71310680
Diethyl 2,2'-bipyridine-4,4'-dicarboxylate
CID 139049162
2-(4-Carboxylato-2-pyridinyl)pyridine-4-carboxylate;bis(2-pyridin-2-ylpyridine);ruthenium(2+)
CID 168344486
cis-Bis(isothiocyanato)bis(2,2'-bipyridyl-4,4'-dicarboxylato)ruthenium(II)
CID 15972006
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;chlororuthenium(1+);2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57937090
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 57937094
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-methyl-3-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-pyridin-2-ylpyridine;ruthenium(1+)
CID 58510481
2-(4-Carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(1+);1,1,1-trifluoropentane-2,4-dione;thiocyanate
CID 58831443
Bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate
CID 60017239
4-[(E)-hept-1-enyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140701139
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(3,4-dihydropyridin-6-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 144596622

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);diisothiocyanate?
The IUPAC name of methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);diisothiocyanate (CID 22961773) is methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);diisothiocyanate.
What is the SMILES notation for methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);diisothiocyanate?
The canonical SMILES for methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);diisothiocyanate is COC(=O)c1ccnc(-c2cc(C(=O)OC)cc(-c3cc(C(=O)OC)cc(-c4cc(C(=O)OC)ccn4)n3)n2)c1.[N-]=C=S.[N-]=C=S.[Ru+2].
What is the InChIKey of methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);diisothiocyanate?
The InChIKey is WMLPUAGEYJGIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O8.2CNS.Ru/c1-37-25(33)15-5-7-29-19(9-15)21-11-17(27(35)39-3)13-23(31-21)24-14-18(28(36)40-4)12-22(32-24)20-10-16(6-8-30-20)26(34)38-2;2*2-1-3;/h5-14H,1-4H3;;;/q;2*-1;+2.
What are the key properties of methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);diisothiocyanate?
methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);diisothiocyanate has a molecular weight of 759.74 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 22961773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).