[(E)-[3-[2-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-6-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]cyclohex-2-en-1-ylidene]methyl] 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

C61H58F3N7O6RuS2 — CID 140687385

IUPAC[(E)-[3-[2-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-6-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]cyclohex-2-en-1-ylidene]methyl] 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=C1/C=C(c2ccnc(-c3cc(C4=C/C(=C/OC=O)CCC4)cc(-c4cc(C5=C/C(=C/OC=O)CCC5)ccn4)n3)c2)CCC1.[H]/N=C(/C=C(\[NH-])c1cc(/C=C/c2ccc(CCCCCC)s2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
InChIInChI=1S/C39H35N3O6.C21H23F3N3S.CNS.Ru/c43-24-46-21-27-4-1-7-30(14-27)33-10-12-40-36(17-33)38-19-35(32-9-3-6-29(16-32)23-48-26-45)20-39(42-38)37-18-34(11-13-41-37)31-8-2-5-28(15-31)22-47-25-44;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;/h10-26H,1-9H2;7-14,25-26H,2-6H2,1H3;;/q;2*-1;+2/b27-21+,28-22+,29-23+;8-7+,18-14-,26-20-;;
InChIKeyJBSUSYVDMMTAAX-GEGWCPBFSA-N
MW1207.38 g/mol
LogP16.15
Rot. Bonds20

About [(E)-[3-[2-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-6-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]cyclohex-2-en-1-ylidene]methyl] 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)-[3-[2-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-6-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]cyclohex-2-en-1-ylidene]methyl] 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 140687385) has the molecular formula C61H58F3N7O6RuS2 and a molecular weight of 1207.38 g/mol. Its IUPAC name is [(E)-[3-[2-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-6-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]cyclohex-2-en-1-ylidene]methyl] 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)-[3-[2-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-6-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]cyclohex-2-en-1-ylidene]methyl] 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 CID140687385
Molecular FormulaC61H58F3N7O6RuS2
Molecular Weight1207.38 g/mol
Exact Mass1207.29
IUPAC Name[(E)-[3-[2-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-6-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]cyclohex-2-en-1-ylidene]methyl] 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=C1/C=C(c2ccnc(-c3cc(C4=C/C(=C/OC=O)CCC4)cc(-c4cc(C5=C/C(=C/OC=O)CCC5)ccn4)n3)c2)CCC1.[H]/N=C(/C=C(\[NH-])c1cc(/C=C/c2ccc(CCCCCC)s2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
InChIInChI=1S/C39H35N3O6.C21H23F3N3S.CNS.Ru/c43-24-46-21-27-4-1-7-30(14-27)33-10-12-40-36(17-33)38-19-35(32-9-3-6-29(16-32)23-48-26-45)20-39(42-38)37-18-34(11-13-41-37)31-8-2-5-28(15-31)22-47-25-44;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;/h10-26H,1-9H2;7-14,25-26H,2-6H2,1H3;;/q;2*-1;+2/b27-21+,28-22+,29-23+;8-7+,18-14-,26-20-;;
InChIKeyJBSUSYVDMMTAAX-GEGWCPBFSA-N
XLogP16.15
TPSA200.41 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001207.38
LogP ≤ 516.15
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 [(E)-[3-[2-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-6-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]cyclohex-2-en-1-ylidene]methyl] 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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Frequently Asked Questions

What is the IUPAC name of [(E)-[3-[2-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-6-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]cyclohex-2-en-1-ylidene]methyl] 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)-[3-[2-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-6-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]cyclohex-2-en-1-ylidene]methyl] 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 140687385) is [(E)-[3-[2-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-6-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]cyclohex-2-en-1-ylidene]methyl] 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)-[3-[2-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-6-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]cyclohex-2-en-1-ylidene]methyl] 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)-[3-[2-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-6-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]cyclohex-2-en-1-ylidene]methyl] 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=C1/C=C(c2ccnc(-c3cc(C4=C/C(=C/OC=O)CCC4)cc(-c4cc(C5=C/C(=C/OC=O)CCC5)ccn4)n3)c2)CCC1.[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)-[3-[2-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-6-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]cyclohex-2-en-1-ylidene]methyl] 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 JBSUSYVDMMTAAX-GEGWCPBFSA-N. The full InChI is InChI=1S/C39H35N3O6.C21H23F3N3S.CNS.Ru/c43-24-46-21-27-4-1-7-30(14-27)33-10-12-40-36(17-33)38-19-35(32-9-3-6-29(16-32)23-48-26-45)20-39(42-38)37-18-34(11-13-41-37)31-8-2-5-28(15-31)22-47-25-44;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;/h10-26H,1-9H2;7-14,25-26H,2-6H2,1H3;;/q;2*-1;+2/b27-21+,28-22+,29-23+;8-7+,18-14-,26-20-;;.
What are the key properties of [(E)-[3-[2-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-6-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]cyclohex-2-en-1-ylidene]methyl] 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)-[3-[2-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-6-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]cyclohex-2-en-1-ylidene]methyl] 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 1207.38 g/mol, XLogP of 16.15, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[3-[2-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-6-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]cyclohex-2-en-1-ylidene]methyl] 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 140687385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).