[(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-(4-hexoxy-N-(4-hexoxyphenyl)anilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate

C58H57F3N8O8RuS — CID 140687590

IUPAC[(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-(4-hexoxy-N-(4-hexoxyphenyl)anilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
SMILESO=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(N(c2ccc(OCCCCCC)cc2)c2ccc(OCCCCCC)cc2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
InChIInChI=1S/C33H40F3N4O2.C24H17N3O6.CNS.Ru/c1-3-5-7-9-21-41-28-15-11-25(12-16-28)40(26-13-17-29(18-14-26)42-22-10-8-6-4-2)27-19-20-39-31(23-27)30(37)24-32(38)33(34,35)36;28-15-31-8-3-18-1-6-25-21(11-18)23-13-20(5-10-33-17-30)14-24(27-23)22-12-19(2-7-26-22)4-9-32-16-29;2-1-3;/h11-20,23-24,37-38H,3-10,21-22H2,1-2H3;1-17H;;/q-1;;-1;+2/b30-24-,38-32-;8-3+,9-4+,10-5+;;
InChIKeySSAKRTWXIPWXJK-NOUAWQQGSA-N
MW1184.27 g/mol
LogP14.74
Rot. Bonds28

About [(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-(4-hexoxy-N-(4-hexoxyphenyl)anilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate

[(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-(4-hexoxy-N-(4-hexoxyphenyl)anilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (PubChem CID 140687590) has the molecular formula C58H57F3N8O8RuS and a molecular weight of 1184.27 g/mol. Its IUPAC name is [(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-(4-hexoxy-N-(4-hexoxyphenyl)anilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate.

Molecular Properties

Compound Name[(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-(4-hexoxy-N-(4-hexoxyphenyl)anilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
PubChem CID140687590
Molecular FormulaC58H57F3N8O8RuS
Molecular Weight1184.27 g/mol
Exact Mass1184.30
IUPAC Name[(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-(4-hexoxy-N-(4-hexoxyphenyl)anilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
SMILESO=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(N(c2ccc(OCCCCCC)cc2)c2ccc(OCCCCCC)cc2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
InChIInChI=1S/C33H40F3N4O2.C24H17N3O6.CNS.Ru/c1-3-5-7-9-21-41-28-15-11-25(12-16-28)40(26-13-17-29(18-14-26)42-22-10-8-6-4-2)27-19-20-39-31(23-27)30(37)24-32(38)33(34,35)36;28-15-31-8-3-18-1-6-25-21(11-18)23-13-20(5-10-33-17-30)14-24(27-23)22-12-19(2-7-26-22)4-9-32-16-29;2-1-3;/h11-20,23-24,37-38H,3-10,21-22H2,1-2H3;1-17H;;/q-1;;-1;+2/b30-24-,38-32-;8-3+,9-4+,10-5+;;
InChIKeySSAKRTWXIPWXJK-NOUAWQQGSA-N
XLogP14.74
TPSA222.11 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001184.27
LogP ≤ 514.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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 [(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-(4-hexoxy-N-(4-hexoxyphenyl)anilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate with MolForge

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Related Compounds

2-[4-(3,3-Difluorobutoxymethyl)-2-pyridinyl]-4-(2,2,4,4,4-pentafluorobutoxymethyl)pyridine;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate
CID 58471107
2-[5-(2,2-Difluorobutoxymethyl)-2-pyridinyl]-5-(2,2,4,4,4-pentafluorobutoxymethyl)pyridine;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate
CID 58471109
[(Z)-1-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[2-[4-formyloxy-6-[4-(2-formyloxyethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethynyl formate;ruthenium(2+);isothiocyanate
CID 140687190
[(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-(2,6-dioctoxyphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-2-[2,6-bis[5-fluoro-4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)
CID 140687193
[(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
[(Z)-1-[4-[4-[di(propan-2-yl)amino]-N-[4-[di(propan-2-yl)amino]phenyl]anilino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate
CID 140687246
[(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
[(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-3-imino-1-(4-phenoxazin-10-yl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate
CID 140687318
[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] 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 140687320
[(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-(2,6-dioctoxyphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-fluoro-2-[2-[4-[(Z)-2-fluoro-2-formyloxyethenyl]-6-[4-[(Z)-2-fluoro-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)
CID 140687324
[(Z)-1-[4-(2-ethylhexoxy)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate
CID 140687333
[(Z)-1-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-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 140687373

Frequently Asked Questions

What is the IUPAC name of [(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-(4-hexoxy-N-(4-hexoxyphenyl)anilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?
The IUPAC name of [(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-(4-hexoxy-N-(4-hexoxyphenyl)anilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (CID 140687590) is [(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-(4-hexoxy-N-(4-hexoxyphenyl)anilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate.
What is the SMILES notation for [(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-(4-hexoxy-N-(4-hexoxyphenyl)anilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?
The canonical SMILES for [(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-(4-hexoxy-N-(4-hexoxyphenyl)anilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate is O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(N(c2ccc(OCCCCCC)cc2)c2ccc(OCCCCCC)cc2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2].
What is the InChIKey of [(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-(4-hexoxy-N-(4-hexoxyphenyl)anilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?
The InChIKey is SSAKRTWXIPWXJK-NOUAWQQGSA-N. The full InChI is InChI=1S/C33H40F3N4O2.C24H17N3O6.CNS.Ru/c1-3-5-7-9-21-41-28-15-11-25(12-16-28)40(26-13-17-29(18-14-26)42-22-10-8-6-4-2)27-19-20-39-31(23-27)30(37)24-32(38)33(34,35)36;28-15-31-8-3-18-1-6-25-21(11-18)23-13-20(5-10-33-17-30)14-24(27-23)22-12-19(2-7-26-22)4-9-32-16-29;2-1-3;/h11-20,23-24,37-38H,3-10,21-22H2,1-2H3;1-17H;;/q-1;;-1;+2/b30-24-,38-32-;8-3+,9-4+,10-5+;;.
What are the key properties of [(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-(4-hexoxy-N-(4-hexoxyphenyl)anilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?
[(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-(4-hexoxy-N-(4-hexoxyphenyl)anilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate has a molecular weight of 1184.27 g/mol, XLogP of 14.74, 28 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-(4-hexoxy-N-(4-hexoxyphenyl)anilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 140687590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).