[(Z)-1-[4-(2,5-dipropylthiophen-3-yl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-[7-(4-methoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

C54H44F3N7O7RuS4 — CID 153435365

IUPAC[(Z)-1-[4-(2,5-dipropylthiophen-3-yl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-[7-(4-methoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
SMILESCOc1ccc(-c2sc(-c3ccc(-c4ccnc(-c5cc(OC=O)cc(-c6cc(OC=O)ccn6)n5)c4)s3)c3c2OCCO3)cc1.[H]/N=C(/C=C(\[NH-])c1cc(-c2cc(CCC)sc2CCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
InChIInChI=1S/C34H23N3O7S2.C19H21F3N3S.CNS.Ru/c1-40-22-4-2-20(3-5-22)33-31-32(42-13-12-41-31)34(46-33)30-7-6-29(45-30)21-8-10-35-25(14-21)27-16-24(44-19-39)17-28(37-27)26-15-23(43-18-38)9-11-36-26;1-3-5-13-10-14(17(26-13)6-4-2)12-7-8-25-16(9-12)15(23)11-18(24)19(20,21)22;2-1-3;/h2-11,14-19H,12-13H2,1H3;7-11,23-24H,3-6H2,1-2H3;;/q;2*-1;+2/b;15-11-,24-18-;;
InChIKeyPGZKXJNFYHODET-YHZVCLKKSA-N
MW1189.32 g/mol
LogP14.53
Rot. Bonds17

About [(Z)-1-[4-(2,5-dipropylthiophen-3-yl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-[7-(4-methoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

[(Z)-1-[4-(2,5-dipropylthiophen-3-yl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-[7-(4-methoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 153435365) has the molecular formula C54H44F3N7O7RuS4 and a molecular weight of 1189.32 g/mol. Its IUPAC name is [(Z)-1-[4-(2,5-dipropylthiophen-3-yl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-[7-(4-methoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

Molecular Properties

Compound Name[(Z)-1-[4-(2,5-dipropylthiophen-3-yl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-[7-(4-methoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
PubChem CID153435365
Molecular FormulaC54H44F3N7O7RuS4
Molecular Weight1189.32 g/mol
Exact Mass1189.12
IUPAC Name[(Z)-1-[4-(2,5-dipropylthiophen-3-yl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-[7-(4-methoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
SMILESCOc1ccc(-c2sc(-c3ccc(-c4ccnc(-c5cc(OC=O)cc(-c6cc(OC=O)ccn6)n5)c4)s3)c3c2OCCO3)cc1.[H]/N=C(/C=C(\[NH-])c1cc(-c2cc(CCC)sc2CCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
InChIInChI=1S/C34H23N3O7S2.C19H21F3N3S.CNS.Ru/c1-40-22-4-2-20(3-5-22)33-31-32(42-13-12-41-31)34(46-33)30-7-6-29(45-30)21-8-10-35-25(14-21)27-16-24(44-19-39)17-28(37-27)26-15-23(43-18-38)9-11-36-26;1-3-5-13-10-14(17(26-13)6-4-2)12-7-8-25-16(9-12)15(23)11-18(24)19(20,21)22;2-1-3;/h2-11,14-19H,12-13H2,1H3;7-11,23-24H,3-6H2,1-2H3;;/q;2*-1;+2/b;15-11-,24-18-;;
InChIKeyPGZKXJNFYHODET-YHZVCLKKSA-N
XLogP14.53
TPSA201.80 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001189.32
LogP ≤ 514.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(Z)-1-[4-(2,5-dipropylthiophen-3-yl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-[7-(4-methoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate with MolForge

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Related Compounds

[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-[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
[(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
[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
[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
2-[2-[4-formyloxy-6-[4-(2-formyloxyethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethynyl 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 140687282
[2,6-bis[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-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 140687285
[2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-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 140687294
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-[4-formyloxy-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 140687310

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[4-(2,5-dipropylthiophen-3-yl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-[7-(4-methoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?
The IUPAC name of [(Z)-1-[4-(2,5-dipropylthiophen-3-yl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-[7-(4-methoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (CID 153435365) is [(Z)-1-[4-(2,5-dipropylthiophen-3-yl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-[7-(4-methoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.
What is the SMILES notation for [(Z)-1-[4-(2,5-dipropylthiophen-3-yl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-[7-(4-methoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?
The canonical SMILES for [(Z)-1-[4-(2,5-dipropylthiophen-3-yl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-[7-(4-methoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is COc1ccc(-c2sc(-c3ccc(-c4ccnc(-c5cc(OC=O)cc(-c6cc(OC=O)ccn6)n5)c4)s3)c3c2OCCO3)cc1.[H]/N=C(/C=C(\[NH-])c1cc(-c2cc(CCC)sc2CCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2].
What is the InChIKey of [(Z)-1-[4-(2,5-dipropylthiophen-3-yl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-[7-(4-methoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?
The InChIKey is PGZKXJNFYHODET-YHZVCLKKSA-N. The full InChI is InChI=1S/C34H23N3O7S2.C19H21F3N3S.CNS.Ru/c1-40-22-4-2-20(3-5-22)33-31-32(42-13-12-41-31)34(46-33)30-7-6-29(45-30)21-8-10-35-25(14-21)27-16-24(44-19-39)17-28(37-27)26-15-23(43-18-38)9-11-36-26;1-3-5-13-10-14(17(26-13)6-4-2)12-7-8-25-16(9-12)15(23)11-18(24)19(20,21)22;2-1-3;/h2-11,14-19H,12-13H2,1H3;7-11,23-24H,3-6H2,1-2H3;;/q;2*-1;+2/b;15-11-,24-18-;;.
What are the key properties of [(Z)-1-[4-(2,5-dipropylthiophen-3-yl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-[7-(4-methoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?
[(Z)-1-[4-(2,5-dipropylthiophen-3-yl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-[7-(4-methoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 1189.32 g/mol, XLogP of 14.53, 17 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[4-(2,5-dipropylthiophen-3-yl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[5-[7-(4-methoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 153435365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).