ethyl 2,6-bis(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;trichlororuthenium

C24H23Cl3N3O6Ru — CID 145155892

IUPACethyl 2,6-bis(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;trichlororuthenium
SMILESCCOC(=O)c1ccnc(-c2cc(C(=O)OCC)cc(-c3cc(C(=O)OCC)ccn3)n2)c1.Cl[Ru](Cl)Cl
InChIInChI=1S/C24H23N3O6.3ClH.Ru/c1-4-31-22(28)15-7-9-25-18(11-15)20-13-17(24(30)33-6-3)14-21(27-20)19-12-16(8-10-26-19)23(29)32-5-2;;;;/h7-14H,4-6H2,1-3H3;3*1H;/q;;;;+3/p-3
InChIKeyOLUMDHBWVHDUEB-UHFFFAOYSA-K
MW656.89 g/mol
LogP5.80
Rot. Bonds8

About ethyl 2,6-bis(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;trichlororuthenium

ethyl 2,6-bis(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;trichlororuthenium (PubChem CID 145155892) has the molecular formula C24H23Cl3N3O6Ru and a molecular weight of 656.89 g/mol. Its IUPAC name is ethyl 2,6-bis(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;trichlororuthenium.

Molecular Properties

Compound Nameethyl 2,6-bis(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;trichlororuthenium
PubChem CID145155892
Molecular FormulaC24H23Cl3N3O6Ru
Molecular Weight656.89 g/mol
Exact Mass655.97
IUPAC Nameethyl 2,6-bis(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;trichlororuthenium
SMILESCCOC(=O)c1ccnc(-c2cc(C(=O)OCC)cc(-c3cc(C(=O)OCC)ccn3)n2)c1.Cl[Ru](Cl)Cl
InChIInChI=1S/C24H23N3O6.3ClH.Ru/c1-4-31-22(28)15-7-9-25-18(11-15)20-13-17(24(30)33-6-3)14-21(27-20)19-12-16(8-10-26-19)23(29)32-5-2;;;;/h7-14H,4-6H2,1-3H3;3*1H;/q;;;;+3/p-3
InChIKeyOLUMDHBWVHDUEB-UHFFFAOYSA-K
XLogP5.80
TPSA117.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.89
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-(4-ethoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate
CID 122554521
ethyl 2-(4-tert-butyl-2-pyridinyl)pyridine-4-carboxylate
CID 122378001
ethyl 2-(1,8-naphthyridin-2-yl)pyridine-4-carboxylate
CID 175253783
ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[5-(5-methylfuran-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylate
CID 145055171
ethyl 2-(4-chloro-3,5-dimethoxyphenyl)pyridine-4-carboxylate
CID 22557799
ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;bis(4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridine);ruthenium
CID 156734946
2-methoxyethyl 2-[4-(2-methoxyethoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate
CID 122383458
ethyl 2-(fluoromethyl)pyridine-4-carboxylate
CID 75530092
carbon dioxide;ethyl 2-(4-ethyl-2-pyridinyl)-6-[6-(5-methylthiophen-2-yl)-2-pyridinyl]pyridine-4-carboxylate
CID 159334610
ethyl 2-(3-nonadecylphenyl)-6-(4-nonadecyl-2-pyridinyl)pyridine-4-carboxylate
CID 59514877
ethyl 2-(4-methylpiperazin-1-yl)pyridine-4-carboxylate
CID 2762483
ethyl 4-(2,6-dipyridin-2-yl-4-pyridinyl)benzoate
CID 102197724

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-bis(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;trichlororuthenium?
The IUPAC name of ethyl 2,6-bis(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;trichlororuthenium (CID 145155892) is ethyl 2,6-bis(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;trichlororuthenium.
What is the SMILES notation for ethyl 2,6-bis(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;trichlororuthenium?
The canonical SMILES for ethyl 2,6-bis(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;trichlororuthenium is CCOC(=O)c1ccnc(-c2cc(C(=O)OCC)cc(-c3cc(C(=O)OCC)ccn3)n2)c1.Cl[Ru](Cl)Cl.
What is the InChIKey of ethyl 2,6-bis(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;trichlororuthenium?
The InChIKey is OLUMDHBWVHDUEB-UHFFFAOYSA-K. The full InChI is InChI=1S/C24H23N3O6.3ClH.Ru/c1-4-31-22(28)15-7-9-25-18(11-15)20-13-17(24(30)33-6-3)14-21(27-20)19-12-16(8-10-26-19)23(29)32-5-2;;;;/h7-14H,4-6H2,1-3H3;3*1H;/q;;;;+3/p-3.
What are the key properties of ethyl 2,6-bis(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;trichlororuthenium?
ethyl 2,6-bis(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;trichlororuthenium has a molecular weight of 656.89 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-bis(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;trichlororuthenium is sourced from PubChem (CID 145155892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).