[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[3-(N-phenylanilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate

C40H27F3N8O6RuS — CID 140701053

About [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[3-(N-phenylanilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate

[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[3-(N-phenylanilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate (PubChem CID 140701053) has the molecular formula C40H27F3N8O6RuS and a molecular weight of 905.84 g/mol. Its IUPAC name is [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[3-(N-phenylanilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate.

Molecular Properties

• Compound Name: [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[3-(N-phenylanilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
• PubChem CID: 140701053
• Molecular Formula: C40H27F3N8O6RuS
• Molecular Weight: 905.84 g/mol
• Exact Mass: 906.08
• IUPAC Name: [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[3-(N-phenylanilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
• SMILES: O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1ncccc1N(c1ccccc1)c1ccccc1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C21H16F3N4.C18H11N3O6.CNS.Ru/c22-21(23,24)19(26)14-17(25)20-18(12-7-13-27-20)28(15-8-3-1-4-9-15)16-10-5-2-6-11-16;22-9-25-12-1-3-19-15(5-12)17-7-14(27-11-24)8-18(21-17)16-6-13(26-10-23)2-4-20-16;2-1-3;/h1-14,25-26H;1-11H;;/q-1;;-1;+2/b17-14-,26-19-
• InChIKey: FPZWBFGCCSHVKL-XLFHEYBNSA-N
• XLogP: 8.99
• TPSA: 203.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.84
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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 [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[3-(N-phenylanilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate?

The IUPAC name of [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[3-(N-phenylanilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate (CID 140701053) is [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[3-(N-phenylanilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate.

What is the SMILES notation for [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[3-(N-phenylanilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate?

The canonical SMILES for [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[3-(N-phenylanilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate is O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1ncccc1N(c1ccccc1)c1ccccc1)C(F)(F)F.[N-]=C=S.[Ru+2].

What is the InChIKey of [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[3-(N-phenylanilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate?

The InChIKey is FPZWBFGCCSHVKL-XLFHEYBNSA-N. The full InChI is InChI=1S/C21H16F3N4.C18H11N3O6.CNS.Ru/c22-21(23,24)19(26)14-17(25)20-18(12-7-13-27-20)28(15-8-3-1-4-9-15)16-10-5-2-6-11-16;22-9-25-12-1-3-19-15(5-12)17-7-14(27-11-24)8-18(21-17)16-6-13(26-10-23)2-4-20-16;2-1-3;/h1-14,25-26H;1-11H;;/q-1;;-1;+2/b17-14-,26-19-;;;.

What are the key properties of [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[3-(N-phenylanilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate?

[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[3-(N-phenylanilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate has a molecular weight of 905.84 g/mol, XLogP of 8.99, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[3-(N-phenylanilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 140701053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).