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

C59H49F3N8O7RuS3 — CID 145054898

IUPAC2-(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
SMILESO=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(-c4ccc(-c5sc(N(C6=CC=CCC6)c6ccccc6)c6c5OCCO6)o4)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2CCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
InChIInChI=1S/C39H28N4O7S.C19H21F3N3S.CNS.Ru/c44-38(45)24-14-16-41-29(20-24)31-22-25(39(46)47)21-30(42-31)28-19-23(13-15-40-28)32-11-12-33(50-32)36-34-35(49-18-17-48-34)37(51-36)43(26-7-3-1-4-8-26)27-9-5-2-6-10-27;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;/h1-5,7-9,11-16,19-22H,6,10,17-18H2,(H,44,45)(H,46,47);7-12,23-24H,2-6H2,1H3;;/q;2*-1;+2/b;15-12-,24-17-;;
InChIKeyCCVOCKGIHKUPAM-NQAHWAGXSA-N
MW1236.35 g/mol
LogP16.30
Rot. Bonds17

About 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

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 (PubChem CID 145054898) has the molecular formula C59H49F3N8O7RuS3 and a molecular weight of 1236.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID145054898
Molecular FormulaC59H49F3N8O7RuS3
Molecular Weight1236.35 g/mol
Exact Mass1236.19
IUPAC Name2-(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
SMILESO=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(-c4ccc(-c5sc(N(C6=CC=CCC6)c6ccccc6)c6c5OCCO6)o4)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2CCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
InChIInChI=1S/C39H28N4O7S.C19H21F3N3S.CNS.Ru/c44-38(45)24-14-16-41-29(20-24)31-22-25(39(46)47)21-30(42-31)28-19-23(13-15-40-28)32-11-12-33(50-32)36-34-35(49-18-17-48-34)37(51-36)43(26-7-3-1-4-8-26)27-9-5-2-6-10-27;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;/h1-5,7-9,11-16,19-22H,6,10,17-18H2,(H,44,45)(H,46,47);7-12,23-24H,2-6H2,1H3;;/q;2*-1;+2/b;15-12-,24-17-;;
InChIKeyCCVOCKGIHKUPAM-NQAHWAGXSA-N
XLogP16.30
TPSA230.95 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001236.35
LogP ≤ 516.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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 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 with MolForge

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Related Compounds

[2,6-bis(2-formyloxyfuro[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687583
[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[5-[7-(N-phenylanilino)-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(3+);[4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobutyl]azanide;isothiocyanate
CID 144994657
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
(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
(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
(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
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
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
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(-c4ccc(-c5sc(N(C6=CC=CCC6)c6ccccc6)c6c5OCCO6)o4)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2CCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2].
What is the InChIKey of 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?
The InChIKey is CCVOCKGIHKUPAM-NQAHWAGXSA-N. The full InChI is InChI=1S/C39H28N4O7S.C19H21F3N3S.CNS.Ru/c44-38(45)24-14-16-41-29(20-24)31-22-25(39(46)47)21-30(42-31)28-19-23(13-15-40-28)32-11-12-33(50-32)36-34-35(49-18-17-48-34)37(51-36)43(26-7-3-1-4-8-26)27-9-5-2-6-10-27;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;/h1-5,7-9,11-16,19-22H,6,10,17-18H2,(H,44,45)(H,46,47);7-12,23-24H,2-6H2,1H3;;/q;2*-1;+2/b;15-12-,24-17-;;.
What are the key properties of 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?
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 has a molecular weight of 1236.35 g/mol, XLogP of 16.30, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145054898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).