[(1E,3E)-4-[2-[6-[4-[(1E,3E)-4-formyloxybuta-1,3-dienyl]-2-pyridinyl]-4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-pyridinyl]buta-1,3-dienyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate

C50H44F3N7O6RuS2 — CID 140687443

IUPAC[(1E,3E)-4-[2-[6-[4-[(1E,3E)-4-formyloxybuta-1,3-dienyl]-2-pyridinyl]-4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-pyridinyl]buta-1,3-dienyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
SMILESO=CO/C=C/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/C=C/OC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(/C=C/c2ccc(CCCCCC)s2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
InChIInChI=1S/C28H21N3O6.C21H23F3N3S.CNS.Ru/c32-19-35-12-3-1-5-22-7-10-29-25(15-22)27-17-24(9-14-37-21-34)18-28(31-27)26-16-23(8-11-30-26)6-2-4-13-36-20-33;1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-27-19(13-15)18(25)14-20(26)21(22,23)24;2-1-3;/h1-21H;7-14,25-26H,2-6H2,1H3;;/q;2*-1;+2/b5-1+,6-2+,12-3+,13-4+,14-9+;8-7+,18-14-,26-20-;;
InChIKeyGYDVDPMEOWJCKY-PPEIIKDWSA-N
MW1061.14 g/mol
LogP12.82
Rot. Bonds22

About [(1E,3E)-4-[2-[6-[4-[(1E,3E)-4-formyloxybuta-1,3-dienyl]-2-pyridinyl]-4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-pyridinyl]buta-1,3-dienyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate

[(1E,3E)-4-[2-[6-[4-[(1E,3E)-4-formyloxybuta-1,3-dienyl]-2-pyridinyl]-4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-pyridinyl]buta-1,3-dienyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (PubChem CID 140687443) has the molecular formula C50H44F3N7O6RuS2 and a molecular weight of 1061.14 g/mol. Its IUPAC name is [(1E,3E)-4-[2-[6-[4-[(1E,3E)-4-formyloxybuta-1,3-dienyl]-2-pyridinyl]-4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-pyridinyl]buta-1,3-dienyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate.

Molecular Properties

Compound Name[(1E,3E)-4-[2-[6-[4-[(1E,3E)-4-formyloxybuta-1,3-dienyl]-2-pyridinyl]-4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-pyridinyl]buta-1,3-dienyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
PubChem CID140687443
Molecular FormulaC50H44F3N7O6RuS2
Molecular Weight1061.14 g/mol
Exact Mass1061.18
IUPAC Name[(1E,3E)-4-[2-[6-[4-[(1E,3E)-4-formyloxybuta-1,3-dienyl]-2-pyridinyl]-4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-pyridinyl]buta-1,3-dienyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
SMILESO=CO/C=C/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/C=C/OC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(/C=C/c2ccc(CCCCCC)s2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
InChIInChI=1S/C28H21N3O6.C21H23F3N3S.CNS.Ru/c32-19-35-12-3-1-5-22-7-10-29-25(15-22)27-17-24(9-14-37-21-34)18-28(31-27)26-16-23(8-11-30-26)6-2-4-13-36-20-33;1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-27-19(13-15)18(25)14-20(26)21(22,23)24;2-1-3;/h1-21H;7-14,25-26H,2-6H2,1H3;;/q;2*-1;+2/b5-1+,6-2+,12-3+,13-4+,14-9+;8-7+,18-14-,26-20-;;
InChIKeyGYDVDPMEOWJCKY-PPEIIKDWSA-N
XLogP12.82
TPSA200.41 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.14
LogP ≤ 512.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(1E,3E)-4-[2-[6-[4-[(1E,3E)-4-formyloxybuta-1,3-dienyl]-2-pyridinyl]-4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-pyridinyl]buta-1,3-dienyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate with MolForge

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Related Compounds

[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687602
[(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[(E)-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;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 140687390
4-methoxy-2,6-bis(4-methoxy-2-pyridinyl)pyridine;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 140687305
[(E)-2-[2,6-bis[4-[(Z)-3,3,3-trifluoro-1-formyloxyprop-1-en-2-yl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 153445760
[(Z)-1-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]anilino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate
CID 140687260
[2-[4-formyloxy-6-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[5-tri(propan-2-yl)silylthiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
CID 153435341
4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-prop-1-enyl]-2,6-bis[4-[(E)-prop-1-enyl]-2-pyridinyl]pyridine;ruthenium(2+);isothiocyanate
CID 153445630
[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-(4-pentyl-N-(4-pentylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
CID 140701100
[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-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 153435265
4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methoxy-2,6-bis(4-methoxy-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate
CID 153445741
[(E)-1-[2,6-bis[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 153445579
4-ethyl-2-(4-ethyl-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 153435197

Frequently Asked Questions

What is the IUPAC name of [(1E,3E)-4-[2-[6-[4-[(1E,3E)-4-formyloxybuta-1,3-dienyl]-2-pyridinyl]-4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-pyridinyl]buta-1,3-dienyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?
The IUPAC name of [(1E,3E)-4-[2-[6-[4-[(1E,3E)-4-formyloxybuta-1,3-dienyl]-2-pyridinyl]-4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-pyridinyl]buta-1,3-dienyl] formate;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 140687443) is [(1E,3E)-4-[2-[6-[4-[(1E,3E)-4-formyloxybuta-1,3-dienyl]-2-pyridinyl]-4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-pyridinyl]buta-1,3-dienyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate.
What is the SMILES notation for [(1E,3E)-4-[2-[6-[4-[(1E,3E)-4-formyloxybuta-1,3-dienyl]-2-pyridinyl]-4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-pyridinyl]buta-1,3-dienyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?
The canonical SMILES for [(1E,3E)-4-[2-[6-[4-[(1E,3E)-4-formyloxybuta-1,3-dienyl]-2-pyridinyl]-4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-pyridinyl]buta-1,3-dienyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate is O=CO/C=C/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/C=C/OC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(/C=C/c2ccc(CCCCCC)s2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2].
What is the InChIKey of [(1E,3E)-4-[2-[6-[4-[(1E,3E)-4-formyloxybuta-1,3-dienyl]-2-pyridinyl]-4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-pyridinyl]buta-1,3-dienyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?
The InChIKey is GYDVDPMEOWJCKY-PPEIIKDWSA-N. The full InChI is InChI=1S/C28H21N3O6.C21H23F3N3S.CNS.Ru/c32-19-35-12-3-1-5-22-7-10-29-25(15-22)27-17-24(9-14-37-21-34)18-28(31-27)26-16-23(8-11-30-26)6-2-4-13-36-20-33;1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-27-19(13-15)18(25)14-20(26)21(22,23)24;2-1-3;/h1-21H;7-14,25-26H,2-6H2,1H3;;/q;2*-1;+2/b5-1+,6-2+,12-3+,13-4+,14-9+;8-7+,18-14-,26-20-;;.
What are the key properties of [(1E,3E)-4-[2-[6-[4-[(1E,3E)-4-formyloxybuta-1,3-dienyl]-2-pyridinyl]-4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-pyridinyl]buta-1,3-dienyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?
[(1E,3E)-4-[2-[6-[4-[(1E,3E)-4-formyloxybuta-1,3-dienyl]-2-pyridinyl]-4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-pyridinyl]buta-1,3-dienyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate has a molecular weight of 1061.14 g/mol, XLogP of 12.82, 22 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-4-[2-[6-[4-[(1E,3E)-4-formyloxybuta-1,3-dienyl]-2-pyridinyl]-4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-pyridinyl]buta-1,3-dienyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 140687443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).