[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);10-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]phenoxazine;isothiocyanate

C46H29F3N8O7RuS — CID 153445784

About [(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);10-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]phenoxazine;isothiocyanate

[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);10-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]phenoxazine;isothiocyanate (PubChem CID 153445784) has the molecular formula C46H29F3N8O7RuS and a molecular weight of 995.92 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+);10-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]phenoxazine;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+);10-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]phenoxazine;isothiocyanate
• PubChem CID: 153445784
• Molecular Formula: C46H29F3N8O7RuS
• Molecular Weight: 995.92 g/mol
• Exact Mass: 996.09
• IUPAC Name: [(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);10-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]phenoxazine;isothiocyanate
• SMILES: FC(F)(F)c1cc(-c2cc(N3c4ccccc4Oc4ccccc43)ccn2)[n-]n1.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C24H17N3O6.C21H12F3N4O.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)20-12-15(26-27-20)14-11-13(9-10-25-14)28-16-5-1-3-7-18(16)29-19-8-4-2-6-17(19)28;2-1-3;/h1-17H;1-12H;;/q;2*-1;+2/b8-3+,9-4+,10-5+
• InChIKey: QNAAAQGORTZZQE-UPLNNSHZSA-N
• XLogP: 9.99
• TPSA: 192.22 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.92
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	0
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+);10-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]phenoxazine;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+);10-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]phenoxazine;isothiocyanate (CID 153445784) is [(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);10-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]phenoxazine;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+);10-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]phenoxazine;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+);10-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]phenoxazine;isothiocyanate is FC(F)(F)c1cc(-c2cc(N3c4ccccc4Oc4ccccc43)ccn2)[n-]n1.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[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+);10-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]phenoxazine;isothiocyanate?

The InChIKey is QNAAAQGORTZZQE-UPLNNSHZSA-N. The full InChI is InChI=1S/C24H17N3O6.C21H12F3N4O.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)20-12-15(26-27-20)14-11-13(9-10-25-14)28-16-5-1-3-7-18(16)29-19-8-4-2-6-17(19)28;2-1-3;/h1-17H;1-12H;;/q;2*-1;+2/b8-3+,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+);10-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]phenoxazine;isothiocyanate?

[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);10-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]phenoxazine;isothiocyanate has a molecular weight of 995.92 g/mol, XLogP of 9.99, 13 rotatable bonds, 0 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+);10-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]phenoxazine;isothiocyanate is sourced from PubChem (CID 153445784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).