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

C60H55F3N8O6RuS — CID 140687392

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-3-imino-1-[6-(4-pentyl-N-(4-pentylphenyl)anilino)isoquinolin-3-yl]but-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-3-imino-1-[6-(4-pentyl-N-(4-pentylphenyl)anilino)isoquinolin-3-yl]but-1-enyl]azanide;isothiocyanate (PubChem CID 140687392) has the molecular formula C60H55F3N8O6RuS and a molecular weight of 1174.28 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-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-[(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-[6-(4-pentyl-N-(4-pentylphenyl)anilino)isoquinolin-3-yl]but-1-enyl]azanide;isothiocyanate
• PubChem CID: 140687392
• Molecular Formula: C60H55F3N8O6RuS
• Molecular Weight: 1174.28 g/mol
• Exact Mass: 1174.30
• 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-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(/C=C/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.C24H17N3O6.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;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;/h11-24,39-40H,3-10H2,1-2H3;1-17H;;/q-1;;-1;+2/b32-23-,40-34-;8-3+,9-4+,10-5+
• InChIKey: QGERAIHVXSVXKD-VHDSEDJISA-N
• XLogP: 15.44
• TPSA: 203.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1174.28
LogP ≤ 5	15.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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'}

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-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-[(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-[6-(4-pentyl-N-(4-pentylphenyl)anilino)isoquinolin-3-yl]but-1-enyl]azanide;isothiocyanate (CID 140687392) 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-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-[(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-[6-(4-pentyl-N-(4-pentylphenyl)anilino)isoquinolin-3-yl]but-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-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(/C=C/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-[(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-[6-(4-pentyl-N-(4-pentylphenyl)anilino)isoquinolin-3-yl]but-1-enyl]azanide;isothiocyanate?

The InChIKey is QGERAIHVXSVXKD-VHDSEDJISA-N. The full InChI is InChI=1S/C35H38F3N4.C24H17N3O6.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;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;/h11-24,39-40H,3-10H2,1-2H3;1-17H;;/q-1;;-1;+2/b32-23-,40-34-;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-3-imino-1-[6-(4-pentyl-N-(4-pentylphenyl)anilino)isoquinolin-3-yl]but-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-3-imino-1-[6-(4-pentyl-N-(4-pentylphenyl)anilino)isoquinolin-3-yl]but-1-enyl]azanide;isothiocyanate has a molecular weight of 1174.28 g/mol, XLogP of 15.44, 24 rotatable bonds, 1 hydrogen bond donors, and 13 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-3-imino-1-[6-(4-pentyl-N-(4-pentylphenyl)anilino)isoquinolin-3-yl]but-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 140687392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).