bis(2-[4-(diethylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate

C34H34N8O6RuS2 — CID 58965484

IUPACbis(2-[4-(diethylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate
SMILESCCN(CC)C(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.CCN(CC)C(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/2C16H17N3O3.2CNS.Ru/c2*1-3-19(4-2)15(20)11-5-7-17-13(9-11)14-10-12(16(21)22)6-8-18-14;2*2-1-3;/h2*5-10H,3-4H2,1-2H3,(H,21,22);;;/q;;2*-1;+2
InChIKeyLENUCQWPOOFFSU-UHFFFAOYSA-N
MW815.90 g/mol
LogP5.96
Rot. Bonds10

About bis(2-[4-(diethylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate

bis(2-[4-(diethylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate (PubChem CID 58965484) has the molecular formula C34H34N8O6RuS2 and a molecular weight of 815.90 g/mol. Its IUPAC name is bis(2-[4-(diethylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate.

Molecular Properties

Compound Namebis(2-[4-(diethylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate
PubChem CID58965484
Molecular FormulaC34H34N8O6RuS2
Molecular Weight815.90 g/mol
Exact Mass816.11
IUPAC Namebis(2-[4-(diethylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate
SMILESCCN(CC)C(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.CCN(CC)C(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/2C16H17N3O3.2CNS.Ru/c2*1-3-19(4-2)15(20)11-5-7-17-13(9-11)14-10-12(16(21)22)6-8-18-14;2*2-1-3;/h2*5-10H,3-4H2,1-2H3,(H,21,22);;;/q;;2*-1;+2
InChIKeyLENUCQWPOOFFSU-UHFFFAOYSA-N
XLogP5.96
TPSA211.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.90
LogP ≤ 55.96
H-Bond Donors ≤ 52
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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Related Compounds

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-pentadecoxy-2-(4-pentadecoxy-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate
CID 145025302
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-hexadecoxy-2-(4-hexadecoxy-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate
CID 145025270
2-[ethyl(methyl)amino]pyridine-4-carboxylic acid
CID 43263657
N,N-diethyl-2-(ethylamino)pyridine-4-carboxamide
CID 62172696
bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);oxalic acid;ruthenium
CID 11982105
nonakis(carbon dioxide);1-N,1-N-dibutyl-4-N-[4-[(E)-2-[2-[4-[(E)-2-[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]phenyl]-4-N-[4-(dibutylamino)phenyl]benzene-1,4-diamine;N,N-dibutyl-4-[(E)-2-[2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline;4-methyl-N-[4-[(E)-2-[2-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]phenyl]-N-(4-methylphenyl)aniline;tetrakis(2-pyridin-2-ylpyridine);2-pyridin-2-ylpyridine-4-carboxylic acid;tetrakis(ruthenium(2+));octaisothiocyanate
CID 160778201
2-[ethyl-[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]amino]acetic acid
CID 120519827
2-[2-[methyl-[(4-methylphenyl)methyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 56878281
2-[[2-(dimethylamino)pyridine-4-carbonyl]-ethylamino]acetic acid
CID 61021274
3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid
CID 56590718
3-[benzyl(ethyl)carbamoyl]benzoic acid
CID 43452784
N-ethyl-2-fluoro-N-(2-methylpropyl)pyridine-4-carboxamide
CID 61293621

Frequently Asked Questions

What is the IUPAC name of bis(2-[4-(diethylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate?
The IUPAC name of bis(2-[4-(diethylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate (CID 58965484) is bis(2-[4-(diethylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate.
What is the SMILES notation for bis(2-[4-(diethylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate?
The canonical SMILES for bis(2-[4-(diethylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate is CCN(CC)C(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.CCN(CC)C(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2].
What is the InChIKey of bis(2-[4-(diethylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate?
The InChIKey is LENUCQWPOOFFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H17N3O3.2CNS.Ru/c2*1-3-19(4-2)15(20)11-5-7-17-13(9-11)14-10-12(16(21)22)6-8-18-14;2*2-1-3;/h2*5-10H,3-4H2,1-2H3,(H,21,22);;;/q;;2*-1;+2.
What are the key properties of bis(2-[4-(diethylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate?
bis(2-[4-(diethylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate has a molecular weight of 815.90 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[4-(diethylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 58965484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).