(E)-3-[6-[4-[(E)-2-carboxyethenyl]-4-methyl-6-[4-[4-(N-(6-methylcyclohexa-2,4-dien-1-yl)anilino)furan-2-yl]-2-pyridinyl]-3,5-dihydro-2H-pyridin-2-yl]-3,4-dihydropyridin-4-yl]prop-2-enoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate

C59H59F3N8O5RuS2 — CID 145054922

IUPAC(E)-3-[6-[4-[(E)-2-carboxyethenyl]-4-methyl-6-[4-[4-(N-(6-methylcyclohexa-2,4-dien-1-yl)anilino)furan-2-yl]-2-pyridinyl]-3,5-dihydro-2H-pyridin-2-yl]-3,4-dihydropyridin-4-yl]prop-2-enoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
SMILESCC1C=CC=CC1N(c1ccccc1)c1coc(-c2ccnc(C3=NC(C4=CC(/C=C/C(=O)O)CC=N4)CC(C)(/C=C/C(=O)O)C3)c2)c1.[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2CCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
InChIInChI=1S/C39H38N4O5.C19H21F3N3S.CNS.Ru/c1-26-8-6-7-11-35(26)43(29-9-4-3-5-10-29)30-22-36(48-25-30)28-16-19-41-32(21-28)34-24-39(2,17-14-38(46)47)23-33(42-34)31-20-27(15-18-40-31)12-13-37(44)45;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-25-16(11-14)15(23)12-17(24)19(20,21)22;2-1-3;/h3-14,16-22,25-27,33,35H,15,23-24H2,1-2H3,(H,44,45)(H,46,47);7-12,23-24H,2-6H2,1H3;;/q;2*-1;+2/b13-12+,17-14+;15-12-,24-17-;;
InChIKeyICRNDZYVHRKXFI-FMAIHISTSA-N
MW1182.37 g/mol
LogP15.39
Rot. Bonds18

About (E)-3-[6-[4-[(E)-2-carboxyethenyl]-4-methyl-6-[4-[4-(N-(6-methylcyclohexa-2,4-dien-1-yl)anilino)furan-2-yl]-2-pyridinyl]-3,5-dihydro-2H-pyridin-2-yl]-3,4-dihydropyridin-4-yl]prop-2-enoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate

(E)-3-[6-[4-[(E)-2-carboxyethenyl]-4-methyl-6-[4-[4-(N-(6-methylcyclohexa-2,4-dien-1-yl)anilino)furan-2-yl]-2-pyridinyl]-3,5-dihydro-2H-pyridin-2-yl]-3,4-dihydropyridin-4-yl]prop-2-enoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (PubChem CID 145054922) has the molecular formula C59H59F3N8O5RuS2 and a molecular weight of 1182.37 g/mol. Its IUPAC name is (E)-3-[6-[4-[(E)-2-carboxyethenyl]-4-methyl-6-[4-[4-(N-(6-methylcyclohexa-2,4-dien-1-yl)anilino)furan-2-yl]-2-pyridinyl]-3,5-dihydro-2H-pyridin-2-yl]-3,4-dihydropyridin-4-yl]prop-2-enoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate.

Molecular Properties

Compound Name(E)-3-[6-[4-[(E)-2-carboxyethenyl]-4-methyl-6-[4-[4-(N-(6-methylcyclohexa-2,4-dien-1-yl)anilino)furan-2-yl]-2-pyridinyl]-3,5-dihydro-2H-pyridin-2-yl]-3,4-dihydropyridin-4-yl]prop-2-enoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
PubChem CID145054922
Molecular FormulaC59H59F3N8O5RuS2
Molecular Weight1182.37 g/mol
Exact Mass1182.30
IUPAC Name(E)-3-[6-[4-[(E)-2-carboxyethenyl]-4-methyl-6-[4-[4-(N-(6-methylcyclohexa-2,4-dien-1-yl)anilino)furan-2-yl]-2-pyridinyl]-3,5-dihydro-2H-pyridin-2-yl]-3,4-dihydropyridin-4-yl]prop-2-enoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
SMILESCC1C=CC=CC1N(c1ccccc1)c1coc(-c2ccnc(C3=NC(C4=CC(/C=C/C(=O)O)CC=N4)CC(C)(/C=C/C(=O)O)C3)c2)c1.[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2CCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
InChIInChI=1S/C39H38N4O5.C19H21F3N3S.CNS.Ru/c1-26-8-6-7-11-35(26)43(29-9-4-3-5-10-29)30-22-36(48-25-30)28-16-19-41-32(21-28)34-24-39(2,17-14-38(46)47)23-33(42-34)31-20-27(15-18-40-31)12-13-37(44)45;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-25-16(11-14)15(23)12-17(24)19(20,21)22;2-1-3;/h3-14,16-22,25-27,33,35H,15,23-24H2,1-2H3,(H,44,45)(H,46,47);7-12,23-24H,2-6H2,1H3;;/q;2*-1;+2/b13-12+,17-14+;15-12-,24-17-;;
InChIKeyICRNDZYVHRKXFI-FMAIHISTSA-N
XLogP15.39
TPSA211.43 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001182.37
LogP ≤ 515.39
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (E)-3-[6-[4-[(E)-2-carboxyethenyl]-4-methyl-6-[4-[4-(N-(6-methylcyclohexa-2,4-dien-1-yl)anilino)furan-2-yl]-2-pyridinyl]-3,5-dihydro-2H-pyridin-2-yl]-3,4-dihydropyridin-4-yl]prop-2-enoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate with MolForge

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Related Compounds

(2E)-2-[[2-[4-[(E)-2-carboxybut-1-enyl]-2-pyridinyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2,3-dihydropyridin-4-yl]methylidene]butanoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-methyl-3H-pyridin-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 145054892
(E)-3-[2-[4-[(E)-2-carboxy-2-cyanoethenyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-cyanoprop-2-enoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 145054895
2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(N-cyclohexa-1,3-dien-1-ylanilino)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 145054898
(E)-3-[2-[4-[(E)-2-carboxyprop-1-enyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-methylprop-2-enoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 145054911
2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-(methylamino)but-1-enyl]azanide;isothiocyanate
CID 145054919
2-[4-[(E)-2-carboxyethenyl]-2-pyridinyl]-6-[4-[4-(N-cyclohexa-1,3-dien-5-yn-1-ylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 145054928
[(Z)-3-amino-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2-pyridinyl]but-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-[4-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 145055002
2-(4-carboxy-3,4-dihydropyridin-6-yl)-6-[4-[5-[5-(N-cyclohexa-1,3-dien-1-ylanilino)thiophen-2-yl]furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-3,6-dihydro-2H-pyridin-1-id-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 145055026
[2-[4-formyloxy-6-[4-[5-[5-(2-methylthiophen-3-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[C-[4-(3-hexylfuran-2-yl)-2-pyridinyl]-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;ruthenium(2+);isothiocyanate
CID 153435235
5-(5-acetylthiophen-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]pyridine-3-carboxamide;5-(5-acetylthiophen-2-yl)pyridine-3-carboxylic acid;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine
CID 158718452

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[4-[(E)-2-carboxyethenyl]-4-methyl-6-[4-[4-(N-(6-methylcyclohexa-2,4-dien-1-yl)anilino)furan-2-yl]-2-pyridinyl]-3,5-dihydro-2H-pyridin-2-yl]-3,4-dihydropyridin-4-yl]prop-2-enoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?
The IUPAC name of (E)-3-[6-[4-[(E)-2-carboxyethenyl]-4-methyl-6-[4-[4-(N-(6-methylcyclohexa-2,4-dien-1-yl)anilino)furan-2-yl]-2-pyridinyl]-3,5-dihydro-2H-pyridin-2-yl]-3,4-dihydropyridin-4-yl]prop-2-enoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (CID 145054922) is (E)-3-[6-[4-[(E)-2-carboxyethenyl]-4-methyl-6-[4-[4-(N-(6-methylcyclohexa-2,4-dien-1-yl)anilino)furan-2-yl]-2-pyridinyl]-3,5-dihydro-2H-pyridin-2-yl]-3,4-dihydropyridin-4-yl]prop-2-enoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate.
What is the SMILES notation for (E)-3-[6-[4-[(E)-2-carboxyethenyl]-4-methyl-6-[4-[4-(N-(6-methylcyclohexa-2,4-dien-1-yl)anilino)furan-2-yl]-2-pyridinyl]-3,5-dihydro-2H-pyridin-2-yl]-3,4-dihydropyridin-4-yl]prop-2-enoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?
The canonical SMILES for (E)-3-[6-[4-[(E)-2-carboxyethenyl]-4-methyl-6-[4-[4-(N-(6-methylcyclohexa-2,4-dien-1-yl)anilino)furan-2-yl]-2-pyridinyl]-3,5-dihydro-2H-pyridin-2-yl]-3,4-dihydropyridin-4-yl]prop-2-enoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate is CC1C=CC=CC1N(c1ccccc1)c1coc(-c2ccnc(C3=NC(C4=CC(/C=C/C(=O)O)CC=N4)CC(C)(/C=C/C(=O)O)C3)c2)c1.[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2CCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2].
What is the InChIKey of (E)-3-[6-[4-[(E)-2-carboxyethenyl]-4-methyl-6-[4-[4-(N-(6-methylcyclohexa-2,4-dien-1-yl)anilino)furan-2-yl]-2-pyridinyl]-3,5-dihydro-2H-pyridin-2-yl]-3,4-dihydropyridin-4-yl]prop-2-enoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?
The InChIKey is ICRNDZYVHRKXFI-FMAIHISTSA-N. The full InChI is InChI=1S/C39H38N4O5.C19H21F3N3S.CNS.Ru/c1-26-8-6-7-11-35(26)43(29-9-4-3-5-10-29)30-22-36(48-25-30)28-16-19-41-32(21-28)34-24-39(2,17-14-38(46)47)23-33(42-34)31-20-27(15-18-40-31)12-13-37(44)45;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-25-16(11-14)15(23)12-17(24)19(20,21)22;2-1-3;/h3-14,16-22,25-27,33,35H,15,23-24H2,1-2H3,(H,44,45)(H,46,47);7-12,23-24H,2-6H2,1H3;;/q;2*-1;+2/b13-12+,17-14+;15-12-,24-17-;;.
What are the key properties of (E)-3-[6-[4-[(E)-2-carboxyethenyl]-4-methyl-6-[4-[4-(N-(6-methylcyclohexa-2,4-dien-1-yl)anilino)furan-2-yl]-2-pyridinyl]-3,5-dihydro-2H-pyridin-2-yl]-3,4-dihydropyridin-4-yl]prop-2-enoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?
(E)-3-[6-[4-[(E)-2-carboxyethenyl]-4-methyl-6-[4-[4-(N-(6-methylcyclohexa-2,4-dien-1-yl)anilino)furan-2-yl]-2-pyridinyl]-3,5-dihydro-2H-pyridin-2-yl]-3,4-dihydropyridin-4-yl]prop-2-enoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate has a molecular weight of 1182.37 g/mol, XLogP of 15.39, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[4-[(E)-2-carboxyethenyl]-4-methyl-6-[4-[4-(N-(6-methylcyclohexa-2,4-dien-1-yl)anilino)furan-2-yl]-2-pyridinyl]-3,5-dihydro-2H-pyridin-2-yl]-3,4-dihydropyridin-4-yl]prop-2-enoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 145054922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).