[(Z)-3-amino-4,4,4-trifluoro-1-[3-(5-methylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;6-(4-carboxy-2H-pyridin-1-id-2-yl)-2-(4-carboxy-2-pyridinyl)-2H-pyridin-1-ide-4-carboxylic acid;ethane;ruthenium(5+);thiocyanate

C35H33F3N7O6RuS2 — CID 145155778

IUPAC[(Z)-3-amino-4,4,4-trifluoro-1-[3-(5-methylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;6-(4-carboxy-2H-pyridin-1-id-2-yl)-2-(4-carboxy-2-pyridinyl)-2H-pyridin-1-ide-4-carboxylic acid;ethane;ruthenium(5+);thiocyanate
SMILESCC.Cc1ccc(C2=CC=C(/C([NH-])=C/C(N)C(F)(F)F)[N-]C2)s1.N#C[S-].O=C(O)C1=CC(C2=CC(C(=O)O)=CC(c3cc(C(=O)O)ccn3)[N-]2)[N-]C=C1.[Ru+5]
InChIInChI=1S/C18H13N3O6.C14H14F3N3S.C2H6.CHNS.Ru/c22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;1-8-2-5-12(21-8)9-3-4-11(20-7-9)10(18)6-13(19)14(15,16)17;1-2;2-1-3;/h1-8,12,15H,(H,22,23)(H,24,25)(H,26,27);2-6,13,18H,7,19H2,1H3;1-2H3;3H;/q2*-2;;;+5/p-1/b;10-6-;;;
InChIKeyCXHUBWVHIPBHBO-IFEJBDIUSA-M
MW869.89 g/mol
LogP7.96
Rot. Bonds8

About [(Z)-3-amino-4,4,4-trifluoro-1-[3-(5-methylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;6-(4-carboxy-2H-pyridin-1-id-2-yl)-2-(4-carboxy-2-pyridinyl)-2H-pyridin-1-ide-4-carboxylic acid;ethane;ruthenium(5+);thiocyanate

[(Z)-3-amino-4,4,4-trifluoro-1-[3-(5-methylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;6-(4-carboxy-2H-pyridin-1-id-2-yl)-2-(4-carboxy-2-pyridinyl)-2H-pyridin-1-ide-4-carboxylic acid;ethane;ruthenium(5+);thiocyanate (PubChem CID 145155778) has the molecular formula C35H33F3N7O6RuS2 and a molecular weight of 869.89 g/mol. Its IUPAC name is [(Z)-3-amino-4,4,4-trifluoro-1-[3-(5-methylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;6-(4-carboxy-2H-pyridin-1-id-2-yl)-2-(4-carboxy-2-pyridinyl)-2H-pyridin-1-ide-4-carboxylic acid;ethane;ruthenium(5+);thiocyanate.

Molecular Properties

Compound Name[(Z)-3-amino-4,4,4-trifluoro-1-[3-(5-methylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;6-(4-carboxy-2H-pyridin-1-id-2-yl)-2-(4-carboxy-2-pyridinyl)-2H-pyridin-1-ide-4-carboxylic acid;ethane;ruthenium(5+);thiocyanate
PubChem CID145155778
Molecular FormulaC35H33F3N7O6RuS2
Molecular Weight869.89 g/mol
Exact Mass870.09
IUPAC Name[(Z)-3-amino-4,4,4-trifluoro-1-[3-(5-methylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;6-(4-carboxy-2H-pyridin-1-id-2-yl)-2-(4-carboxy-2-pyridinyl)-2H-pyridin-1-ide-4-carboxylic acid;ethane;ruthenium(5+);thiocyanate
SMILESCC.Cc1ccc(C2=CC=C(/C([NH-])=C/C(N)C(F)(F)F)[N-]C2)s1.N#C[S-].O=C(O)C1=CC(C2=CC(C(=O)O)=CC(c3cc(C(=O)O)ccn3)[N-]2)[N-]C=C1.[Ru+5]
InChIInChI=1S/C18H13N3O6.C14H14F3N3S.C2H6.CHNS.Ru/c22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;1-8-2-5-12(21-8)9-3-4-11(20-7-9)10(18)6-13(19)14(15,16)17;1-2;2-1-3;/h1-8,12,15H,(H,22,23)(H,24,25)(H,26,27);2-6,13,18H,7,19H2,1H3;1-2H3;3H;/q2*-2;;;+5/p-1/b;10-6-;;;
InChIKeyCXHUBWVHIPBHBO-IFEJBDIUSA-M
XLogP7.96
TPSA240.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.89
LogP ≤ 57.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze [(Z)-3-amino-4,4,4-trifluoro-1-[3-(5-methylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;6-(4-carboxy-2H-pyridin-1-id-2-yl)-2-(4-carboxy-2-pyridinyl)-2H-pyridin-1-ide-4-carboxylic acid;ethane;ruthenium(5+);thiocyanate with MolForge

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Launch Full Analysis

Related Compounds

Cis-bis(isothiocyanato)(2,2 inverted exclamation marka-bipyridyl-4,4 inverted exclamation marka-dicarboxylato)(4,4 inverted exclamation marka-bis(5-hexylthiophen-2-yl)-2,2 inverted exclamation marka-bipyridyl)ruthenium(II)
CID 58489256
Cis-Bis(isothiocyanato)(2,2'-bipyridyl-4,4'-dicarboxylato)(4,4'-bis(5-(hexylthio)thiophen-2-yl)-2,2'-bipyridyl)ruthenium(II)
CID 155896514
4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-id-3-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648750
2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hept-1-ynylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 144724030
2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(5-hept-1-ynylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;thiocyanate
CID 144724042
[(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
[(2E,4Z,6Z)-6-azanidyl-3-(3,5-dihexylthiophen-2-yl)-9,9,9-trifluoro-8-iminonona-2,4,6-trien-5-yl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[2-[6-(2,6-dimethylphenyl)pyren-1-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate
CID 144975779
2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-naphthalen-2-ylethenyl]-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 144975782
2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylsulfanyl-2,3-dihydrothiophen-2-yl)-2-pyridinyl]-3-iminobut-1-en-1-amine;isothiocyanate
CID 144975787
[(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
[(Z)-1-[5-(4-tert-butylphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 144994690

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-amino-4,4,4-trifluoro-1-[3-(5-methylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;6-(4-carboxy-2H-pyridin-1-id-2-yl)-2-(4-carboxy-2-pyridinyl)-2H-pyridin-1-ide-4-carboxylic acid;ethane;ruthenium(5+);thiocyanate?
The IUPAC name of [(Z)-3-amino-4,4,4-trifluoro-1-[3-(5-methylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;6-(4-carboxy-2H-pyridin-1-id-2-yl)-2-(4-carboxy-2-pyridinyl)-2H-pyridin-1-ide-4-carboxylic acid;ethane;ruthenium(5+);thiocyanate (CID 145155778) is [(Z)-3-amino-4,4,4-trifluoro-1-[3-(5-methylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;6-(4-carboxy-2H-pyridin-1-id-2-yl)-2-(4-carboxy-2-pyridinyl)-2H-pyridin-1-ide-4-carboxylic acid;ethane;ruthenium(5+);thiocyanate.
What is the SMILES notation for [(Z)-3-amino-4,4,4-trifluoro-1-[3-(5-methylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;6-(4-carboxy-2H-pyridin-1-id-2-yl)-2-(4-carboxy-2-pyridinyl)-2H-pyridin-1-ide-4-carboxylic acid;ethane;ruthenium(5+);thiocyanate?
The canonical SMILES for [(Z)-3-amino-4,4,4-trifluoro-1-[3-(5-methylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;6-(4-carboxy-2H-pyridin-1-id-2-yl)-2-(4-carboxy-2-pyridinyl)-2H-pyridin-1-ide-4-carboxylic acid;ethane;ruthenium(5+);thiocyanate is CC.Cc1ccc(C2=CC=C(/C([NH-])=C/C(N)C(F)(F)F)[N-]C2)s1.N#C[S-].O=C(O)C1=CC(C2=CC(C(=O)O)=CC(c3cc(C(=O)O)ccn3)[N-]2)[N-]C=C1.[Ru+5].
What is the InChIKey of [(Z)-3-amino-4,4,4-trifluoro-1-[3-(5-methylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;6-(4-carboxy-2H-pyridin-1-id-2-yl)-2-(4-carboxy-2-pyridinyl)-2H-pyridin-1-ide-4-carboxylic acid;ethane;ruthenium(5+);thiocyanate?
The InChIKey is CXHUBWVHIPBHBO-IFEJBDIUSA-M. The full InChI is InChI=1S/C18H13N3O6.C14H14F3N3S.C2H6.CHNS.Ru/c22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;1-8-2-5-12(21-8)9-3-4-11(20-7-9)10(18)6-13(19)14(15,16)17;1-2;2-1-3;/h1-8,12,15H,(H,22,23)(H,24,25)(H,26,27);2-6,13,18H,7,19H2,1H3;1-2H3;3H;/q2*-2;;;+5/p-1/b;10-6-;;;.
What are the key properties of [(Z)-3-amino-4,4,4-trifluoro-1-[3-(5-methylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;6-(4-carboxy-2H-pyridin-1-id-2-yl)-2-(4-carboxy-2-pyridinyl)-2H-pyridin-1-ide-4-carboxylic acid;ethane;ruthenium(5+);thiocyanate?
[(Z)-3-amino-4,4,4-trifluoro-1-[3-(5-methylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;6-(4-carboxy-2H-pyridin-1-id-2-yl)-2-(4-carboxy-2-pyridinyl)-2H-pyridin-1-ide-4-carboxylic acid;ethane;ruthenium(5+);thiocyanate has a molecular weight of 869.89 g/mol, XLogP of 7.96, 8 rotatable bonds, 4 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-[3-(5-methylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;6-(4-carboxy-2H-pyridin-1-id-2-yl)-2-(4-carboxy-2-pyridinyl)-2H-pyridin-1-ide-4-carboxylic acid;ethane;ruthenium(5+);thiocyanate is sourced from PubChem (CID 145155778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).