[(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-[6-(4-pentyl-N-(4-pentylphenyl)anilino)isoquinolin-3-yl]but-1-enyl]azanide;isothiocyanate

C58H53F3N8O6RuS — CID 140687423

About [(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-[6-(4-pentyl-N-(4-pentylphenyl)anilino)isoquinolin-3-yl]but-1-enyl]azanide;isothiocyanate

[(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-[6-(4-pentyl-N-(4-pentylphenyl)anilino)isoquinolin-3-yl]but-1-enyl]azanide;isothiocyanate (PubChem CID 140687423) has the molecular formula C58H53F3N8O6RuS and a molecular weight of 1148.24 g/mol. Its IUPAC name is [(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-[6-(4-pentyl-N-(4-pentylphenyl)anilino)isoquinolin-3-yl]but-1-enyl]azanide;isothiocyanate.

Molecular Properties

• Compound Name: [(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-[6-(4-pentyl-N-(4-pentylphenyl)anilino)isoquinolin-3-yl]but-1-enyl]azanide;isothiocyanate
• PubChem CID: 140687423
• Molecular Formula: C58H53F3N8O6RuS
• Molecular Weight: 1148.24 g/mol
• Exact Mass: 1148.28
• IUPAC Name: [(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-[6-(4-pentyl-N-(4-pentylphenyl)anilino)isoquinolin-3-yl]but-1-enyl]azanide;isothiocyanate
• SMILES: O=CO/C=C/c1ccnc(-c2cc(OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc2cc(N(c3ccc(CCCCC)cc3)c3ccc(CCCCC)cc3)ccc2cn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C35H38F3N4.C22H15N3O6.CNS.Ru/c1-3-5-7-9-25-11-16-29(17-12-25)42(30-18-13-26(14-19-30)10-8-6-4-2)31-20-15-27-24-41-33(22-28(27)21-31)32(39)23-34(40)35(36,37)38;26-13-29-7-3-16-1-5-23-19(9-16)21-11-18(31-15-28)12-22(25-21)20-10-17(2-6-24-20)4-8-30-14-27;2-1-3;/h11-24,39-40H,3-10H2,1-2H3;1-15H;;/q-1;;-1;+2/b32-23-,40-34-;7-3+,8-4+
• InChIKey: GFFRTJLUOPQYSE-CBGJSZMSSA-N
• XLogP: 14.83
• TPSA: 203.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1148.24
LogP ≤ 5	14.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of [(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-[6-(4-pentyl-N-(4-pentylphenyl)anilino)isoquinolin-3-yl]but-1-enyl]azanide;isothiocyanate?

The IUPAC name of [(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-[6-(4-pentyl-N-(4-pentylphenyl)anilino)isoquinolin-3-yl]but-1-enyl]azanide;isothiocyanate (CID 140687423) is [(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-[6-(4-pentyl-N-(4-pentylphenyl)anilino)isoquinolin-3-yl]but-1-enyl]azanide;isothiocyanate.

What is the SMILES notation for [(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-[6-(4-pentyl-N-(4-pentylphenyl)anilino)isoquinolin-3-yl]but-1-enyl]azanide;isothiocyanate?

The canonical SMILES for [(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-[6-(4-pentyl-N-(4-pentylphenyl)anilino)isoquinolin-3-yl]but-1-enyl]azanide;isothiocyanate is O=CO/C=C/c1ccnc(-c2cc(OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc2cc(N(c3ccc(CCCCC)cc3)c3ccc(CCCCC)cc3)ccc2cn1)C(F)(F)F.[N-]=C=S.[Ru+2].

What is the InChIKey of [(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-[6-(4-pentyl-N-(4-pentylphenyl)anilino)isoquinolin-3-yl]but-1-enyl]azanide;isothiocyanate?

The InChIKey is GFFRTJLUOPQYSE-CBGJSZMSSA-N. The full InChI is InChI=1S/C35H38F3N4.C22H15N3O6.CNS.Ru/c1-3-5-7-9-25-11-16-29(17-12-25)42(30-18-13-26(14-19-30)10-8-6-4-2)31-20-15-27-24-41-33(22-28(27)21-31)32(39)23-34(40)35(36,37)38;26-13-29-7-3-16-1-5-23-19(9-16)21-11-18(31-15-28)12-22(25-21)20-10-17(2-6-24-20)4-8-30-14-27;2-1-3;/h11-24,39-40H,3-10H2,1-2H3;1-15H;;/q-1;;-1;+2/b32-23-,40-34-;7-3+,8-4+;;.

What are the key properties of [(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-[6-(4-pentyl-N-(4-pentylphenyl)anilino)isoquinolin-3-yl]but-1-enyl]azanide;isothiocyanate?

[(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-[6-(4-pentyl-N-(4-pentylphenyl)anilino)isoquinolin-3-yl]but-1-enyl]azanide;isothiocyanate has a molecular weight of 1148.24 g/mol, XLogP of 14.83, 23 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(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-[6-(4-pentyl-N-(4-pentylphenyl)anilino)isoquinolin-3-yl]but-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 140687423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).