[(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-(4-phenoxazin-10-yl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate

C46H31F3N8O7RuS — CID 140687318

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-(4-phenoxazin-10-yl-2-pyridinyl)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-(4-phenoxazin-10-yl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate (PubChem CID 140687318) has the molecular formula C46H31F3N8O7RuS and a molecular weight of 997.93 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-(4-phenoxazin-10-yl-2-pyridinyl)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-(4-phenoxazin-10-yl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate
• PubChem CID: 140687318
• Molecular Formula: C46H31F3N8O7RuS
• Molecular Weight: 997.93 g/mol
• Exact Mass: 998.10
• 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-(4-phenoxazin-10-yl-2-pyridinyl)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-])c1cc(N2c3ccccc3Oc3ccccc32)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C24H17N3O6.C21H14F3N4O.CNS.Ru/c28-15-31-8-3-18-1-6-25-21(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;22-21(23,24)20(26)12-14(25)15-11-13(9-10-27-15)28-16-5-1-3-7-18(16)29-19-8-4-2-6-17(19)28;2-1-3;/h1-17H;1-12,25-26H;;/q;2*-1;+2/b8-3+,9-4+,10-5+;14-12-,26-20-
• InChIKey: BAQCECODIKLKEX-BQBLJTFKSA-N
• XLogP: 10.93
• TPSA: 212.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.93
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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': '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-[(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-(4-phenoxazin-10-yl-2-pyridinyl)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-(4-phenoxazin-10-yl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate (CID 140687318) 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-(4-phenoxazin-10-yl-2-pyridinyl)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-(4-phenoxazin-10-yl-2-pyridinyl)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-(4-phenoxazin-10-yl-2-pyridinyl)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-])c1cc(N2c3ccccc3Oc3ccccc32)ccn1)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-(4-phenoxazin-10-yl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate?

The InChIKey is BAQCECODIKLKEX-BQBLJTFKSA-N. The full InChI is InChI=1S/C24H17N3O6.C21H14F3N4O.CNS.Ru/c28-15-31-8-3-18-1-6-25-21(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;22-21(23,24)20(26)12-14(25)15-11-13(9-10-27-15)28-16-5-1-3-7-18(16)29-19-8-4-2-6-17(19)28;2-1-3;/h1-17H;1-12,25-26H;;/q;2*-1;+2/b8-3+,9-4+,10-5+;14-12-,26-20-;;.

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-(4-phenoxazin-10-yl-2-pyridinyl)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-(4-phenoxazin-10-yl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate has a molecular weight of 997.93 g/mol, XLogP of 10.93, 14 rotatable bonds, 1 hydrogen bond donors, and 14 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-(4-phenoxazin-10-yl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 140687318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).