bis(ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate);1-methyl-4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridin-1-ium;ruthenium

C59H55N6O8Ru+ — CID 156734927

IUPACbis(ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate);1-methyl-4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridin-1-ium;ruthenium
SMILESCCOC(=O)c1ccnc(-c2cc(C(=O)OCC)ccn2)c1.CCOC(=O)c1ccnc(-c2cc(C(=O)OCC)ccn2)c1.C[n+]1ccc(/C=C/c2ccccc2)cc1-c1cc(/C=C/c2ccccc2)ccn1.[Ru]
InChIInChI=1S/C27H23N2.2C16H16N2O4.Ru/c1-29-19-17-25(15-13-23-10-6-3-7-11-23)21-27(29)26-20-24(16-18-28-26)14-12-22-8-4-2-5-9-22;2*1-3-21-15(19)11-5-7-17-13(9-11)14-10-12(6-8-18-14)16(20)22-4-2;/h2-21H,1H3;2*5-10H,3-4H2,1-2H3;/q+1;;;/b14-12+,15-13+;;;
InChIKeyFSERQKPIXZPQAZ-MVLPLDLRSA-N
MW1077.19 g/mol
LogP10.91
Rot. Bonds15

About bis(ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate);1-methyl-4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridin-1-ium;ruthenium

bis(ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate);1-methyl-4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridin-1-ium;ruthenium (PubChem CID 156734927) has the molecular formula C59H55N6O8Ru+ and a molecular weight of 1077.19 g/mol. Its IUPAC name is bis(ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate);1-methyl-4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridin-1-ium;ruthenium.

Molecular Properties

Compound Namebis(ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate);1-methyl-4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridin-1-ium;ruthenium
PubChem CID156734927
Molecular FormulaC59H55N6O8Ru+
Molecular Weight1077.19 g/mol
Exact Mass1077.31
IUPAC Namebis(ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate);1-methyl-4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridin-1-ium;ruthenium
SMILESCCOC(=O)c1ccnc(-c2cc(C(=O)OCC)ccn2)c1.CCOC(=O)c1ccnc(-c2cc(C(=O)OCC)ccn2)c1.C[n+]1ccc(/C=C/c2ccccc2)cc1-c1cc(/C=C/c2ccccc2)ccn1.[Ru]
InChIInChI=1S/C27H23N2.2C16H16N2O4.Ru/c1-29-19-17-25(15-13-23-10-6-3-7-11-23)21-27(29)26-20-24(16-18-28-26)14-12-22-8-4-2-5-9-22;2*1-3-21-15(19)11-5-7-17-13(9-11)14-10-12(6-8-18-14)16(20)22-4-2;/h2-21H,1H3;2*5-10H,3-4H2,1-2H3;/q+1;;;/b14-12+,15-13+;;;
InChIKeyFSERQKPIXZPQAZ-MVLPLDLRSA-N
XLogP10.91
TPSA173.53 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.19
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate);1-methyl-4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridin-1-ium;ruthenium?
The IUPAC name of bis(ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate);1-methyl-4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridin-1-ium;ruthenium (CID 156734927) is bis(ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate);1-methyl-4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridin-1-ium;ruthenium.
What is the SMILES notation for bis(ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate);1-methyl-4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridin-1-ium;ruthenium?
The canonical SMILES for bis(ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate);1-methyl-4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridin-1-ium;ruthenium is CCOC(=O)c1ccnc(-c2cc(C(=O)OCC)ccn2)c1.CCOC(=O)c1ccnc(-c2cc(C(=O)OCC)ccn2)c1.C[n+]1ccc(/C=C/c2ccccc2)cc1-c1cc(/C=C/c2ccccc2)ccn1.[Ru].
What is the InChIKey of bis(ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate);1-methyl-4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridin-1-ium;ruthenium?
The InChIKey is FSERQKPIXZPQAZ-MVLPLDLRSA-N. The full InChI is InChI=1S/C27H23N2.2C16H16N2O4.Ru/c1-29-19-17-25(15-13-23-10-6-3-7-11-23)21-27(29)26-20-24(16-18-28-26)14-12-22-8-4-2-5-9-22;2*1-3-21-15(19)11-5-7-17-13(9-11)14-10-12(6-8-18-14)16(20)22-4-2;/h2-21H,1H3;2*5-10H,3-4H2,1-2H3;/q+1;;;/b14-12+,15-13+;;;.
What are the key properties of bis(ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate);1-methyl-4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridin-1-ium;ruthenium?
bis(ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate);1-methyl-4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridin-1-ium;ruthenium has a molecular weight of 1077.19 g/mol, XLogP of 10.91, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate);1-methyl-4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridin-1-ium;ruthenium is sourced from PubChem (CID 156734927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).