[(E)-2-[2-[6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-(4-formyloxyphenyl)-2-pyridinyl]-4-pyridinyl]ethenyl] 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

C50H42F3N7O6RuS2 — CID 140687235

IUPAC[(E)-2-[2-[6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-(4-formyloxyphenyl)-2-pyridinyl]-4-pyridinyl]ethenyl] 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/c1ccnc(-c2cc(-c3ccc(OC=O)cc3)cc(-c3cc(/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/C28H19N3O6.C21H23F3N3S.CNS.Ru/c32-17-35-11-7-20-5-9-29-25(13-20)27-15-23(22-1-3-24(4-2-22)37-19-34)16-28(31-27)26-14-21(6-10-30-26)8-12-36-18-33;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;/h1-19H;7-14,25-26H,2-6H2,1H3;;/q;2*-1;+2/b11-7+,12-8+;8-7+,18-14-,26-20-;;
InChIKeyGACIXVOOVPZUKE-GWYBYKIASA-N
MW1059.13 g/mol
LogP12.76
Rot. Bonds20

About [(E)-2-[2-[6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-(4-formyloxyphenyl)-2-pyridinyl]-4-pyridinyl]ethenyl] 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

[(E)-2-[2-[6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-(4-formyloxyphenyl)-2-pyridinyl]-4-pyridinyl]ethenyl] 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 140687235) has the molecular formula C50H42F3N7O6RuS2 and a molecular weight of 1059.13 g/mol. Its IUPAC name is [(E)-2-[2-[6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-(4-formyloxyphenyl)-2-pyridinyl]-4-pyridinyl]ethenyl] 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[(E)-2-[2-[6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-(4-formyloxyphenyl)-2-pyridinyl]-4-pyridinyl]ethenyl] 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 CID140687235
Molecular FormulaC50H42F3N7O6RuS2
Molecular Weight1059.13 g/mol
Exact Mass1059.16
IUPAC Name[(E)-2-[2-[6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-(4-formyloxyphenyl)-2-pyridinyl]-4-pyridinyl]ethenyl] 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/c1ccnc(-c2cc(-c3ccc(OC=O)cc3)cc(-c3cc(/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/C28H19N3O6.C21H23F3N3S.CNS.Ru/c32-17-35-11-7-20-5-9-29-25(13-20)27-15-23(22-1-3-24(4-2-22)37-19-34)16-28(31-27)26-14-21(6-10-30-26)8-12-36-18-33;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;/h1-19H;7-14,25-26H,2-6H2,1H3;;/q;2*-1;+2/b11-7+,12-8+;8-7+,18-14-,26-20-;;
InChIKeyGACIXVOOVPZUKE-GWYBYKIASA-N
XLogP12.76
TPSA200.41 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.13
LogP ≤ 512.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(E)-2-[2-[6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-(4-formyloxyphenyl)-2-pyridinyl]-4-pyridinyl]ethenyl] 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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Launch Full Analysis

Related Compounds

[(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-2-[2-[4-[(E)-2-formyloxy-2-pyridin-2-ylethenyl]-6-[4-[(E)-2-formyloxy-2-pyridin-2-ylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-1-pyridin-2-ylethenyl] formate;ruthenium(2+)
CID 140687196
[(Z)-1-[4-(ditert-butylamino)-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 140687210
[2-[2-formyloxy-7-(4-formyloxy-2-pyridinyl)thieno[2,3-c]pyridin-5-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 140687212
[(E)-2-[2,6-bis[4-[(Z)-3,3,3-trifluoro-1-formyloxyprop-1-en-2-yl]-2-pyridinyl]-4-pyridinyl]ethenyl] 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 140687214
[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 140687222
[5-[2-[4-formyloxy-6-[4-(5-formyloxythiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]thiophen-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 140687225
[(1E,3E)-4-[2-[4-[(1E,3E)-4-formyloxybuta-1,3-dienyl]-6-[4-[(1E,3E)-4-formyloxybuta-1,3-dienyl]-2-pyridinyl]-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 140687230
[(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-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687252
[2-[2-formyloxy-7-(4-formyloxy-2-pyridinyl)thieno[2,3-c]pyridin-5-yl]-4-pyridinyl] 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 140687257
[(E)-2-[2,6-bis[4-[(E)-2-formyloxyethenyl]-5-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]ethenyl] 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 140687262
[1-[4-formyloxy-6-(7-formyloxyisoquinolin-1-yl)-2-pyridinyl]isoquinolin-7-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687264
[5-[2-[4-(5-formyloxythiophen-2-yl)-6-[4-(5-formyloxythiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]thiophen-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 140687268

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[2-[6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-(4-formyloxyphenyl)-2-pyridinyl]-4-pyridinyl]ethenyl] 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 [(E)-2-[2-[6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-(4-formyloxyphenyl)-2-pyridinyl]-4-pyridinyl]ethenyl] 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 140687235) is [(E)-2-[2-[6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-(4-formyloxyphenyl)-2-pyridinyl]-4-pyridinyl]ethenyl] 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 [(E)-2-[2-[6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-(4-formyloxyphenyl)-2-pyridinyl]-4-pyridinyl]ethenyl] 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 [(E)-2-[2-[6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-(4-formyloxyphenyl)-2-pyridinyl]-4-pyridinyl]ethenyl] 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/c1ccnc(-c2cc(-c3ccc(OC=O)cc3)cc(-c3cc(/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 [(E)-2-[2-[6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-(4-formyloxyphenyl)-2-pyridinyl]-4-pyridinyl]ethenyl] 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 GACIXVOOVPZUKE-GWYBYKIASA-N. The full InChI is InChI=1S/C28H19N3O6.C21H23F3N3S.CNS.Ru/c32-17-35-11-7-20-5-9-29-25(13-20)27-15-23(22-1-3-24(4-2-22)37-19-34)16-28(31-27)26-14-21(6-10-30-26)8-12-36-18-33;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;/h1-19H;7-14,25-26H,2-6H2,1H3;;/q;2*-1;+2/b11-7+,12-8+;8-7+,18-14-,26-20-;;.
What are the key properties of [(E)-2-[2-[6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-(4-formyloxyphenyl)-2-pyridinyl]-4-pyridinyl]ethenyl] 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?
[(E)-2-[2-[6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-(4-formyloxyphenyl)-2-pyridinyl]-4-pyridinyl]ethenyl] 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 1059.13 g/mol, XLogP of 12.76, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[2-[6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-(4-formyloxyphenyl)-2-pyridinyl]-4-pyridinyl]ethenyl] 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 140687235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).