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

C40H35F3N8O6RuS — CID 140701008

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

[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(N-hexylanilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (PubChem CID 140701008) has the molecular formula C40H35F3N8O6RuS and a molecular weight of 913.90 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-1-[4-(N-hexylanilino)-2-pyridinyl]-3-iminobut-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-1-[4-(N-hexylanilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
• PubChem CID: 140701008
• Molecular Formula: C40H35F3N8O6RuS
• Molecular Weight: 913.90 g/mol
• Exact Mass: 914.14
• IUPAC Name: [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(N-hexylanilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
• SMILES: O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(N(CCCCCC)c2ccccc2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C21H24F3N4.C18H11N3O6.CNS.Ru/c1-2-3-4-8-13-28(16-9-6-5-7-10-16)17-11-12-27-19(14-17)18(25)15-20(26)21(22,23)24;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;/h5-7,9-12,14-15,25-26H,2-4,8,13H2,1H3;1-11H;;/q-1;;-1;+2/b18-15-,26-20-
• InChIKey: SSLYONNNLHEKNQ-FHXZIBFKSA-N
• XLogP: 9.24
• TPSA: 203.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.90
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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 [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(N-hexylanilino)-2-pyridinyl]-3-iminobut-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-1-[4-(N-hexylanilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (CID 140701008) is [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(N-hexylanilino)-2-pyridinyl]-3-iminobut-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-1-[4-(N-hexylanilino)-2-pyridinyl]-3-iminobut-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-1-[4-(N-hexylanilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate is O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(N(CCCCCC)c2ccccc2)ccn1)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-1-[4-(N-hexylanilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?

The InChIKey is SSLYONNNLHEKNQ-FHXZIBFKSA-N. The full InChI is InChI=1S/C21H24F3N4.C18H11N3O6.CNS.Ru/c1-2-3-4-8-13-28(16-9-6-5-7-10-16)17-11-12-27-19(14-17)18(25)15-20(26)21(22,23)24;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;/h5-7,9-12,14-15,25-26H,2-4,8,13H2,1H3;1-11H;;/q-1;;-1;+2/b18-15-,26-20-;;;.

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-1-[4-(N-hexylanilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?

[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(N-hexylanilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate has a molecular weight of 913.90 g/mol, XLogP of 9.24, 17 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-1-[4-(N-hexylanilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 140701008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).