[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-octylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-(dinaphthalen-2-ylamino)-2-pyridinyl]-2-pyridinyl]-4-iodobuta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate

C58H52F3IN8O4RuS2 — CID 145055290

IUPAC[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-octylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-(dinaphthalen-2-ylamino)-2-pyridinyl]-2-pyridinyl]-4-iodobuta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate
SMILESCCCCCCCCc1ccsc1C1=CC[N-]C(/C([NH-])=C/C(N)C(F)(F)F)=C1.[N-]=C=S.[NH-]/C(=C\C(=C/I)C(=O)O)c1cc(C(=O)O)cc(-c2cc(N(c3ccc4ccccc4c3)c3ccc4ccccc4c3)ccn2)n1.[Ru+4]
InChIInChI=1S/C36H24IN4O4.C21H28F3N3S.CNS.Ru/c37-21-27(36(44)45)17-31(38)32-18-26(35(42)43)19-34(40-32)33-20-30(13-14-39-33)41(28-11-9-22-5-1-3-7-24(22)15-28)29-12-10-23-6-2-4-8-25(23)16-29;1-2-3-4-5-6-7-8-15-10-12-28-20(15)16-9-11-27-18(13-16)17(25)14-19(26)21(22,23)24;2-1-3;/h1-21,38H,(H,42,43)(H,44,45);9-10,12-14,19,25H,2-8,11,26H2,1H3;;/q-1;-2;-1;+4/b27-21+,31-17-;17-14-;;
InChIKeyIDBMKJSLPZXGPI-YGFUZACZSA-N
MW1274.21 g/mol
LogP17.20
Rot. Bonds18

About [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-octylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-(dinaphthalen-2-ylamino)-2-pyridinyl]-2-pyridinyl]-4-iodobuta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate

[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-octylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-(dinaphthalen-2-ylamino)-2-pyridinyl]-2-pyridinyl]-4-iodobuta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate (PubChem CID 145055290) has the molecular formula C58H52F3IN8O4RuS2 and a molecular weight of 1274.21 g/mol. Its IUPAC name is [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-octylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-(dinaphthalen-2-ylamino)-2-pyridinyl]-2-pyridinyl]-4-iodobuta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate.

Molecular Properties

Compound Name[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-octylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-(dinaphthalen-2-ylamino)-2-pyridinyl]-2-pyridinyl]-4-iodobuta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate
PubChem CID145055290
Molecular FormulaC58H52F3IN8O4RuS2
Molecular Weight1274.21 g/mol
Exact Mass1274.16
IUPAC Name[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-octylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-(dinaphthalen-2-ylamino)-2-pyridinyl]-2-pyridinyl]-4-iodobuta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate
SMILESCCCCCCCCc1ccsc1C1=CC[N-]C(/C([NH-])=C/C(N)C(F)(F)F)=C1.[N-]=C=S.[NH-]/C(=C\C(=C/I)C(=O)O)c1cc(C(=O)O)cc(-c2cc(N(c3ccc4ccccc4c3)c3ccc4ccccc4c3)ccn2)n1.[Ru+4]
InChIInChI=1S/C36H24IN4O4.C21H28F3N3S.CNS.Ru/c37-21-27(36(44)45)17-31(38)32-18-26(35(42)43)19-34(40-32)33-20-30(13-14-39-33)41(28-11-9-22-5-1-3-7-24(22)15-28)29-12-10-23-6-2-4-8-25(23)16-29;1-2-3-4-5-6-7-8-15-10-12-28-20(15)16-9-11-27-18(13-16)17(25)14-19(26)21(22,23)24;2-1-3;/h1-21,38H,(H,42,43)(H,44,45);9-10,12-14,19,25H,2-8,11,26H2,1H3;;/q-1;-2;-1;+4/b27-21+,31-17-;17-14-;;
InChIKeyIDBMKJSLPZXGPI-YGFUZACZSA-N
XLogP17.20
TPSA213.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001274.21
LogP ≤ 517.20
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-octylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-(dinaphthalen-2-ylamino)-2-pyridinyl]-2-pyridinyl]-4-iodobuta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate with MolForge

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Related Compounds

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-3-(methylamino)-1-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
CID 144731125
[(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
2-(4-carboxy-2-pyridinyl)-6-[4-[3-(N-phenylanilino)phenyl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 145054937
2-(4-carboxy-2-pyridinyl)-6-[4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]pyridine-4-carboxylic acid;[(Z)-1-[4-(3,3-dimethyl-2H-thiophen-2-yl)-2-pyridinyl]-4,4,4-trifluoro-3-(methylamino)but-1-enyl]azanide;ruthenium(2+);isothiocyanate
CID 145054947
2-(4-carboxy-2-pyridinyl)-6-[4-(9,9-dimethyl-10-phenylacridin-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 145054986

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-octylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-(dinaphthalen-2-ylamino)-2-pyridinyl]-2-pyridinyl]-4-iodobuta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate?
The IUPAC name of [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-octylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-(dinaphthalen-2-ylamino)-2-pyridinyl]-2-pyridinyl]-4-iodobuta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate (CID 145055290) is [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-octylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-(dinaphthalen-2-ylamino)-2-pyridinyl]-2-pyridinyl]-4-iodobuta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate.
What is the SMILES notation for [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-octylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-(dinaphthalen-2-ylamino)-2-pyridinyl]-2-pyridinyl]-4-iodobuta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate?
The canonical SMILES for [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-octylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-(dinaphthalen-2-ylamino)-2-pyridinyl]-2-pyridinyl]-4-iodobuta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate is CCCCCCCCc1ccsc1C1=CC[N-]C(/C([NH-])=C/C(N)C(F)(F)F)=C1.[N-]=C=S.[NH-]/C(=C\C(=C/I)C(=O)O)c1cc(C(=O)O)cc(-c2cc(N(c3ccc4ccccc4c3)c3ccc4ccccc4c3)ccn2)n1.[Ru+4].
What is the InChIKey of [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-octylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-(dinaphthalen-2-ylamino)-2-pyridinyl]-2-pyridinyl]-4-iodobuta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate?
The InChIKey is IDBMKJSLPZXGPI-YGFUZACZSA-N. The full InChI is InChI=1S/C36H24IN4O4.C21H28F3N3S.CNS.Ru/c37-21-27(36(44)45)17-31(38)32-18-26(35(42)43)19-34(40-32)33-20-30(13-14-39-33)41(28-11-9-22-5-1-3-7-24(22)15-28)29-12-10-23-6-2-4-8-25(23)16-29;1-2-3-4-5-6-7-8-15-10-12-28-20(15)16-9-11-27-18(13-16)17(25)14-19(26)21(22,23)24;2-1-3;/h1-21,38H,(H,42,43)(H,44,45);9-10,12-14,19,25H,2-8,11,26H2,1H3;;/q-1;-2;-1;+4/b27-21+,31-17-;17-14-;;.
What are the key properties of [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-octylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-(dinaphthalen-2-ylamino)-2-pyridinyl]-2-pyridinyl]-4-iodobuta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate?
[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-octylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-(dinaphthalen-2-ylamino)-2-pyridinyl]-2-pyridinyl]-4-iodobuta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate has a molecular weight of 1274.21 g/mol, XLogP of 17.20, 18 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-octylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-(dinaphthalen-2-ylamino)-2-pyridinyl]-2-pyridinyl]-4-iodobuta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate is sourced from PubChem (CID 145055290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).