6-(4-carboxy-3,4-dihydropyridin-6-yl)-4-methyl-2-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-3H-pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octoxy-2-pyridinyl)but-1-enyl]azanide;isothiocyanate

C52H51F3N8O6RuS — CID 145054944

IUPAC6-(4-carboxy-3,4-dihydropyridin-6-yl)-4-methyl-2-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-3H-pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octoxy-2-pyridinyl)but-1-enyl]azanide;isothiocyanate
SMILESCC1(C(=O)O)C=C(C2=CC(C(=O)O)CC=N2)N=C(c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)o3)ccn2)C1.[H]/N=C(/C=C(\[NH-])c1cc(OCCCCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
InChIInChI=1S/C34H28N4O5.C17H23F3N3O.CNS.Ru/c1-34(33(41)42)20-28(37-29(21-34)27-19-23(32(39)40)15-17-36-27)26-18-22(14-16-35-26)30-12-13-31(43-30)38(24-8-4-2-5-9-24)25-10-6-3-7-11-25;1-2-3-4-5-6-7-10-24-13-8-9-23-15(11-13)14(21)12-16(22)17(18,19)20;2-1-3;/h2-14,16-19,21,23H,15,20H2,1H3,(H,39,40)(H,41,42);8-9,11-12,21-22H,2-7,10H2,1H3;;/q;2*-1;+2/b;14-12-,22-16-;;
InChIKeyRIUXJYYCBLHIQU-ZQGGLWLVSA-N
MW1074.16 g/mol
LogP13.49
Rot. Bonds18

About 6-(4-carboxy-3,4-dihydropyridin-6-yl)-4-methyl-2-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-3H-pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octoxy-2-pyridinyl)but-1-enyl]azanide;isothiocyanate

6-(4-carboxy-3,4-dihydropyridin-6-yl)-4-methyl-2-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-3H-pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octoxy-2-pyridinyl)but-1-enyl]azanide;isothiocyanate (PubChem CID 145054944) has the molecular formula C52H51F3N8O6RuS and a molecular weight of 1074.16 g/mol. Its IUPAC name is 6-(4-carboxy-3,4-dihydropyridin-6-yl)-4-methyl-2-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-3H-pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octoxy-2-pyridinyl)but-1-enyl]azanide;isothiocyanate.

Molecular Properties

Compound Name6-(4-carboxy-3,4-dihydropyridin-6-yl)-4-methyl-2-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-3H-pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octoxy-2-pyridinyl)but-1-enyl]azanide;isothiocyanate
PubChem CID145054944
Molecular FormulaC52H51F3N8O6RuS
Molecular Weight1074.16 g/mol
Exact Mass1074.26
IUPAC Name6-(4-carboxy-3,4-dihydropyridin-6-yl)-4-methyl-2-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-3H-pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octoxy-2-pyridinyl)but-1-enyl]azanide;isothiocyanate
SMILESCC1(C(=O)O)C=C(C2=CC(C(=O)O)CC=N2)N=C(c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)o3)ccn2)C1.[H]/N=C(/C=C(\[NH-])c1cc(OCCCCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
InChIInChI=1S/C34H28N4O5.C17H23F3N3O.CNS.Ru/c1-34(33(41)42)20-28(37-29(21-34)27-19-23(32(39)40)15-17-36-27)26-18-22(14-16-35-26)30-12-13-31(43-30)38(24-8-4-2-5-9-24)25-10-6-3-7-11-25;1-2-3-4-5-6-7-10-24-13-8-9-23-15(11-13)14(21)12-16(22)17(18,19)20;2-1-3;/h2-14,16-19,21,23H,15,20H2,1H3,(H,39,40)(H,41,42);8-9,11-12,21-22H,2-7,10H2,1H3;;/q;2*-1;+2/b;14-12-,22-16-;;
InChIKeyRIUXJYYCBLHIQU-ZQGGLWLVSA-N
XLogP13.49
TPSA220.66 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001074.16
LogP ≤ 513.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-(4-carboxy-3,4-dihydropyridin-6-yl)-4-methyl-2-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-3H-pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octoxy-2-pyridinyl)but-1-enyl]azanide;isothiocyanate with MolForge

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Related Compounds

Cis-bis(thiocyanato)(2,2'-bipyridyl-4,4'-dicarboxylic acid)(4,4'-bis(phexyloxystyryl)-2,2'-bipyridine)ruthenium(II)
CID 155905579
2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;[(Z)-1-[4-(3,5-dihexylthiophen-2-yl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;ruthenium(2+);isothiocyanate
CID 145054876
2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-(6-methylcyclohexa-1,3-dien-1-yl)anilino)furan-2-yl]-5-(trifluoromethyl)-2-pyridinyl]pyridine-4-carboxylic acid
CID 145054897
2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 145054933
2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octylsulfanyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate
CID 145054955
2-(4-carboxypyridin-2-yl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-6-(trifluoromethyl)pyridin-2-yl]pyridine-4-carboxylic acid
CID 145054963
2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-(6-methylcyclohexa-1,2,3-trien-1-yl)anilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-(4-phenyl-2H-pyridin-1-id-6-yl)but-1-enyl]azanide;isothiocyanate
CID 145054973
2-(4-carboxy-2-pyridinyl)-6-[4-[4-methyl-5-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 145054988
[(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-(2-pyrrolidin-2-yloxyphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;carbanide;2-(4-carboxy-4-methyl-3H-pyridin-6-yl)-6-(4-carboxypyridin-1-ium-2-yl)pyridine-4-carboxylic acid;ruthenium(3+)
CID 145592954
2-(4-Formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylfuran-2-yl)-2-[4-(5-hexylfuran-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
CID 58184834
azanide;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-(4-hexoxyphenyl)ethenyl]-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]-3,4-dihydropyridin-2-yl]pyridine;methanethioylazanide;ruthenium(2+)
CID 140694510
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-hexadecoxy-2-(4-hexadecoxy-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate
CID 145025270

Frequently Asked Questions

What is the IUPAC name of 6-(4-carboxy-3,4-dihydropyridin-6-yl)-4-methyl-2-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-3H-pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octoxy-2-pyridinyl)but-1-enyl]azanide;isothiocyanate?
The IUPAC name of 6-(4-carboxy-3,4-dihydropyridin-6-yl)-4-methyl-2-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-3H-pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octoxy-2-pyridinyl)but-1-enyl]azanide;isothiocyanate (CID 145054944) is 6-(4-carboxy-3,4-dihydropyridin-6-yl)-4-methyl-2-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-3H-pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octoxy-2-pyridinyl)but-1-enyl]azanide;isothiocyanate.
What is the SMILES notation for 6-(4-carboxy-3,4-dihydropyridin-6-yl)-4-methyl-2-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-3H-pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octoxy-2-pyridinyl)but-1-enyl]azanide;isothiocyanate?
The canonical SMILES for 6-(4-carboxy-3,4-dihydropyridin-6-yl)-4-methyl-2-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-3H-pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octoxy-2-pyridinyl)but-1-enyl]azanide;isothiocyanate is CC1(C(=O)O)C=C(C2=CC(C(=O)O)CC=N2)N=C(c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)o3)ccn2)C1.[H]/N=C(/C=C(\[NH-])c1cc(OCCCCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2].
What is the InChIKey of 6-(4-carboxy-3,4-dihydropyridin-6-yl)-4-methyl-2-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-3H-pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octoxy-2-pyridinyl)but-1-enyl]azanide;isothiocyanate?
The InChIKey is RIUXJYYCBLHIQU-ZQGGLWLVSA-N. The full InChI is InChI=1S/C34H28N4O5.C17H23F3N3O.CNS.Ru/c1-34(33(41)42)20-28(37-29(21-34)27-19-23(32(39)40)15-17-36-27)26-18-22(14-16-35-26)30-12-13-31(43-30)38(24-8-4-2-5-9-24)25-10-6-3-7-11-25;1-2-3-4-5-6-7-10-24-13-8-9-23-15(11-13)14(21)12-16(22)17(18,19)20;2-1-3;/h2-14,16-19,21,23H,15,20H2,1H3,(H,39,40)(H,41,42);8-9,11-12,21-22H,2-7,10H2,1H3;;/q;2*-1;+2/b;14-12-,22-16-;;.
What are the key properties of 6-(4-carboxy-3,4-dihydropyridin-6-yl)-4-methyl-2-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-3H-pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octoxy-2-pyridinyl)but-1-enyl]azanide;isothiocyanate?
6-(4-carboxy-3,4-dihydropyridin-6-yl)-4-methyl-2-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-3H-pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octoxy-2-pyridinyl)but-1-enyl]azanide;isothiocyanate has a molecular weight of 1074.16 g/mol, XLogP of 13.49, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-carboxy-3,4-dihydropyridin-6-yl)-4-methyl-2-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-3H-pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octoxy-2-pyridinyl)but-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 145054944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).