[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuran-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate

C53H50F3N8O5RuS2- — CID 145054862

IUPAC[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuran-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate
SMILESCCCCCCc1ccsc1C1=CC[N-]C(/C([NH-])=C/C(N)C(F)(F)F)=C1.O=C(O)C1=CC[N-]C(c2cc(C(=O)O)cc(C3C=C(C4CC=C(N(c5ccccc5)c5ccccc5)O4)C=C[N-]3)n2)=C1.[N-]=C=S.[Ru+4]
InChIInChI=1S/C33H26N4O5.C19H24F3N3S.CNS.Ru/c38-32(39)22-14-16-35-27(18-22)29-20-23(33(40)41)19-28(36-29)26-17-21(13-15-34-26)30-11-12-31(42-30)37(24-7-3-1-4-8-24)25-9-5-2-6-10-25;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;/h1-10,12-15,17-20,26,30H,11,16H2,(H,38,39)(H,40,41);7-8,10-12,17,23H,2-6,9,24H2,1H3;;/q2*-2;-1;+4/b;15-12-;;
InChIKeyBDZIPSVFWBLASU-ITGOBVPDSA-N
MW1101.23 g/mol
LogP13.86
Rot. Bonds16

About [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuran-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate

[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuran-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate (PubChem CID 145054862) has the molecular formula C53H50F3N8O5RuS2- and a molecular weight of 1101.23 g/mol. Its IUPAC name is [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuran-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate.

Molecular Properties

Compound Name[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuran-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate
PubChem CID145054862
Molecular FormulaC53H50F3N8O5RuS2-
Molecular Weight1101.23 g/mol
Exact Mass1101.23
IUPAC Name[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuran-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate
SMILESCCCCCCc1ccsc1C1=CC[N-]C(/C([NH-])=C/C(N)C(F)(F)F)=C1.O=C(O)C1=CC[N-]C(c2cc(C(=O)O)cc(C3C=C(C4CC=C(N(c5ccccc5)c5ccccc5)O4)C=C[N-]3)n2)=C1.[N-]=C=S.[Ru+4]
InChIInChI=1S/C33H26N4O5.C19H24F3N3S.CNS.Ru/c38-32(39)22-14-16-35-27(18-22)29-20-23(33(40)41)19-28(36-29)26-17-21(13-15-34-26)30-11-12-31(42-30)37(24-7-3-1-4-8-24)25-9-5-2-6-10-25;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;/h1-10,12-15,17-20,26,30H,11,16H2,(H,38,39)(H,40,41);7-8,10-12,17,23H,2-6,9,24H2,1H3;;/q2*-2;-1;+4/b;15-12-;;
InChIKeyBDZIPSVFWBLASU-ITGOBVPDSA-N
XLogP13.86
TPSA214.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.23
LogP ≤ 513.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuran-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate with MolForge

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Related Compounds

[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-methylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[(E)-2-naphthalen-2-ylethenyl]-2-pyridinyl]-2H-pyridin-1-ide-4-carboxylate;ruthenium(4+);thiocyanate
CID 144975736
[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[2-(4-chloro-N-(4-chlorophenyl)anilino)-2,3-dihydrothiophen-5-yl]-2-pyridinyl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate
CID 144994614
[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)pyrrol-1-id-2-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[7,7-dimethyl-10-(N-phenylanilino)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-trien-4-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate
CID 144994650
2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(N-phenylanilino)furan-3-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 145054864
[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[4-(N-phenylanilino)phenyl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);[(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 145054868
[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[1-phenyl-5-(N-phenylanilino)pyrrol-2-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(3+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-1-N-methylbut-1-ene-1,3-diamine;isothiocyanate
CID 145054994
2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-ene-1,3-diamine;isothiocyanate
CID 145055046
2-(4-carboxy-2-pyridinyl)-6-[4-[1-methyl-5-[5-(N-phenylanilino)thiophen-2-yl]pyrrol-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-(methylamino)but-1-enyl]azanide;isothiocyanate
CID 145055049
[(1Z,2Z,4E)-2-azanidyl-1-(2-azanidyl-3,3,3-trifluoropropylidene)-5-heptan-3-yloxyhexa-2,4-dienyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate
CID 145055210
2-(4-carboxy-2-pyridinyl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 145055224
[(1Z,2Z,4E)-2-azanidyl-4-(3-octylthiophen-2-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(E)-3-carboxy-1-[4-carboxy-6-[5-(dipropylamino)-2-pyridinyl]-2-pyridinyl]pent-3-enyl]azanide;ruthenium(4+);isothiocyanate
CID 145055241
[(Z)-3-amino-4,4,4-trifluoro-1-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);isothiocyanate
CID 145055244

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuran-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate?
The IUPAC name of [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuran-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate (CID 145054862) is [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuran-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate.
What is the SMILES notation for [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuran-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate?
The canonical SMILES for [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuran-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate is CCCCCCc1ccsc1C1=CC[N-]C(/C([NH-])=C/C(N)C(F)(F)F)=C1.O=C(O)C1=CC[N-]C(c2cc(C(=O)O)cc(C3C=C(C4CC=C(N(c5ccccc5)c5ccccc5)O4)C=C[N-]3)n2)=C1.[N-]=C=S.[Ru+4].
What is the InChIKey of [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuran-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate?
The InChIKey is BDZIPSVFWBLASU-ITGOBVPDSA-N. The full InChI is InChI=1S/C33H26N4O5.C19H24F3N3S.CNS.Ru/c38-32(39)22-14-16-35-27(18-22)29-20-23(33(40)41)19-28(36-29)26-17-21(13-15-34-26)30-11-12-31(42-30)37(24-7-3-1-4-8-24)25-9-5-2-6-10-25;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;/h1-10,12-15,17-20,26,30H,11,16H2,(H,38,39)(H,40,41);7-8,10-12,17,23H,2-6,9,24H2,1H3;;/q2*-2;-1;+4/b;15-12-;;.
What are the key properties of [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuran-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate?
[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuran-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate has a molecular weight of 1101.23 g/mol, XLogP of 13.86, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuran-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate is sourced from PubChem (CID 145054862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).