[2,6-bis[4-[(E)-2-formyloxy-2-phenylethenyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-nonyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate

C53H48F3N7O6RuS — CID 140687441

IUPAC[2,6-bis[4-[(E)-2-formyloxy-2-phenylethenyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-nonyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate
SMILESO=CO/C(=C/c1ccnc(-c2cc(OC=O)cc(-c3cc(/C=C(/OC=O)c4ccccc4)ccn3)n2)c1)c1ccccc1.[H]/N=C(/C=C(\[NH-])c1cc(CCCCCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
InChIInChI=1S/C34H23N3O6.C18H25F3N3.CNS.Ru/c38-21-41-28-19-31(29-15-24(11-13-35-29)17-33(42-22-39)26-7-3-1-4-8-26)37-32(20-28)30-16-25(12-14-36-30)18-34(43-23-40)27-9-5-2-6-10-27;1-2-3-4-5-6-7-8-9-14-10-11-24-16(12-14)15(22)13-17(23)18(19,20)21;2-1-3;/h1-23H;10-13,22-23H,2-9H2,1H3;;/q;2*-1;+2/b33-17+,34-18+;15-13-,23-17-;;
InChIKeyPBWUQVFWXOQEKL-AVASGBRFSA-N
MW1069.14 g/mol
LogP13.09
Rot. Bonds22

About [2,6-bis[4-[(E)-2-formyloxy-2-phenylethenyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-nonyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate

[2,6-bis[4-[(E)-2-formyloxy-2-phenylethenyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-nonyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate (PubChem CID 140687441) has the molecular formula C53H48F3N7O6RuS and a molecular weight of 1069.14 g/mol. Its IUPAC name is [2,6-bis[4-[(E)-2-formyloxy-2-phenylethenyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-nonyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate.

Molecular Properties

Compound Name[2,6-bis[4-[(E)-2-formyloxy-2-phenylethenyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-nonyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate
PubChem CID140687441
Molecular FormulaC53H48F3N7O6RuS
Molecular Weight1069.14 g/mol
Exact Mass1069.24
IUPAC Name[2,6-bis[4-[(E)-2-formyloxy-2-phenylethenyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-nonyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate
SMILESO=CO/C(=C/c1ccnc(-c2cc(OC=O)cc(-c3cc(/C=C(/OC=O)c4ccccc4)ccn3)n2)c1)c1ccccc1.[H]/N=C(/C=C(\[NH-])c1cc(CCCCCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
InChIInChI=1S/C34H23N3O6.C18H25F3N3.CNS.Ru/c38-21-41-28-19-31(29-15-24(11-13-35-29)17-33(42-22-39)26-7-3-1-4-8-26)37-32(20-28)30-16-25(12-14-36-30)18-34(43-23-40)27-9-5-2-6-10-27;1-2-3-4-5-6-7-8-9-14-10-11-24-16(12-14)15(22)13-17(23)18(19,20)21;2-1-3;/h1-23H;10-13,22-23H,2-9H2,1H3;;/q;2*-1;+2/b33-17+,34-18+;15-13-,23-17-;;
InChIKeyPBWUQVFWXOQEKL-AVASGBRFSA-N
XLogP13.09
TPSA200.41 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.14
LogP ≤ 513.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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 [2,6-bis[4-[(E)-2-formyloxy-2-phenylethenyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-nonyl-2-pyridinyl)but-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-[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
[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
[(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
[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

Frequently Asked Questions

What is the IUPAC name of [2,6-bis[4-[(E)-2-formyloxy-2-phenylethenyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-nonyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate?
The IUPAC name of [2,6-bis[4-[(E)-2-formyloxy-2-phenylethenyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-nonyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate (CID 140687441) is [2,6-bis[4-[(E)-2-formyloxy-2-phenylethenyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-nonyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate.
What is the SMILES notation for [2,6-bis[4-[(E)-2-formyloxy-2-phenylethenyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-nonyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate?
The canonical SMILES for [2,6-bis[4-[(E)-2-formyloxy-2-phenylethenyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-nonyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate is O=CO/C(=C/c1ccnc(-c2cc(OC=O)cc(-c3cc(/C=C(/OC=O)c4ccccc4)ccn3)n2)c1)c1ccccc1.[H]/N=C(/C=C(\[NH-])c1cc(CCCCCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2].
What is the InChIKey of [2,6-bis[4-[(E)-2-formyloxy-2-phenylethenyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-nonyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate?
The InChIKey is PBWUQVFWXOQEKL-AVASGBRFSA-N. The full InChI is InChI=1S/C34H23N3O6.C18H25F3N3.CNS.Ru/c38-21-41-28-19-31(29-15-24(11-13-35-29)17-33(42-22-39)26-7-3-1-4-8-26)37-32(20-28)30-16-25(12-14-36-30)18-34(43-23-40)27-9-5-2-6-10-27;1-2-3-4-5-6-7-8-9-14-10-11-24-16(12-14)15(22)13-17(23)18(19,20)21;2-1-3;/h1-23H;10-13,22-23H,2-9H2,1H3;;/q;2*-1;+2/b33-17+,34-18+;15-13-,23-17-;;.
What are the key properties of [2,6-bis[4-[(E)-2-formyloxy-2-phenylethenyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-nonyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate?
[2,6-bis[4-[(E)-2-formyloxy-2-phenylethenyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-nonyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate has a molecular weight of 1069.14 g/mol, XLogP of 13.09, 22 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis[4-[(E)-2-formyloxy-2-phenylethenyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-nonyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 140687441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).