[1-[4-formyloxy-6-(7-formyloxyisoquinolin-1-yl)-2-pyridinyl]isoquinolin-7-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate

C46H36F3N7O6RuS2 — CID 140687264

About [1-[4-formyloxy-6-(7-formyloxyisoquinolin-1-yl)-2-pyridinyl]isoquinolin-7-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate

[1-[4-formyloxy-6-(7-formyloxyisoquinolin-1-yl)-2-pyridinyl]isoquinolin-7-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (PubChem CID 140687264) has the molecular formula C46H36F3N7O6RuS2 and a molecular weight of 1005.03 g/mol. Its IUPAC name is [1-[4-formyloxy-6-(7-formyloxyisoquinolin-1-yl)-2-pyridinyl]isoquinolin-7-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate.

Molecular Properties

• Compound Name: [1-[4-formyloxy-6-(7-formyloxyisoquinolin-1-yl)-2-pyridinyl]isoquinolin-7-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
• PubChem CID: 140687264
• Molecular Formula: C46H36F3N7O6RuS2
• Molecular Weight: 1005.03 g/mol
• Exact Mass: 1005.12
• IUPAC Name: [1-[4-formyloxy-6-(7-formyloxyisoquinolin-1-yl)-2-pyridinyl]isoquinolin-7-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
• SMILES: O=COc1cc(-c2nccc3ccc(OC=O)cc23)nc(-c2nccc3ccc(OC=O)cc23)c1.[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2CCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C26H15N3O6.C19H21F3N3S.CNS.Ru/c30-13-33-18-3-1-16-5-7-27-25(21(16)9-18)23-11-20(35-15-32)12-24(29-23)26-22-10-19(34-14-31)4-2-17(22)6-8-28-26;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-25-16(11-14)15(23)12-17(24)19(20,21)22;2-1-3;/h1-15H;7-12,23-24H,2-6H2,1H3;;/q;2*-1;+2/b;15-12-,24-17-
• InChIKey: AILKQJLWUWKODW-NQAHWAGXSA-N
• XLogP: 11.68
• TPSA: 200.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.03
LogP ≤ 5	11.68
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 [1-[4-formyloxy-6-(7-formyloxyisoquinolin-1-yl)-2-pyridinyl]isoquinolin-7-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?

The IUPAC name of [1-[4-formyloxy-6-(7-formyloxyisoquinolin-1-yl)-2-pyridinyl]isoquinolin-7-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (CID 140687264) is [1-[4-formyloxy-6-(7-formyloxyisoquinolin-1-yl)-2-pyridinyl]isoquinolin-7-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate.

What is the SMILES notation for [1-[4-formyloxy-6-(7-formyloxyisoquinolin-1-yl)-2-pyridinyl]isoquinolin-7-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?

The canonical SMILES for [1-[4-formyloxy-6-(7-formyloxyisoquinolin-1-yl)-2-pyridinyl]isoquinolin-7-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate is O=COc1cc(-c2nccc3ccc(OC=O)cc23)nc(-c2nccc3ccc(OC=O)cc23)c1.[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2CCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2].

What is the InChIKey of [1-[4-formyloxy-6-(7-formyloxyisoquinolin-1-yl)-2-pyridinyl]isoquinolin-7-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?

The InChIKey is AILKQJLWUWKODW-NQAHWAGXSA-N. The full InChI is InChI=1S/C26H15N3O6.C19H21F3N3S.CNS.Ru/c30-13-33-18-3-1-16-5-7-27-25(21(16)9-18)23-11-20(35-15-32)12-24(29-23)26-22-10-19(34-14-31)4-2-17(22)6-8-28-26;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-25-16(11-14)15(23)12-17(24)19(20,21)22;2-1-3;/h1-15H;7-12,23-24H,2-6H2,1H3;;/q;2*-1;+2/b;15-12-,24-17-;;.

What are the key properties of [1-[4-formyloxy-6-(7-formyloxyisoquinolin-1-yl)-2-pyridinyl]isoquinolin-7-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?

[1-[4-formyloxy-6-(7-formyloxyisoquinolin-1-yl)-2-pyridinyl]isoquinolin-7-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate has a molecular weight of 1005.03 g/mol, XLogP of 11.68, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-formyloxy-6-(7-formyloxyisoquinolin-1-yl)-2-pyridinyl]isoquinolin-7-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 140687264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).