[2-[4-formyloxy-6-[4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate

C50H40F3N7O6RuS5 — CID 153435210

About [2-[4-formyloxy-6-[4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate

[2-[4-formyloxy-6-[4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (PubChem CID 153435210) has the molecular formula C50H40F3N7O6RuS5 and a molecular weight of 1153.31 g/mol. Its IUPAC name is [2-[4-formyloxy-6-[4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] 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: [2-[4-formyloxy-6-[4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
• PubChem CID: 153435210
• Molecular Formula: C50H40F3N7O6RuS5
• Molecular Weight: 1153.31 g/mol
• Exact Mass: 1153.06
• IUPAC Name: [2-[4-formyloxy-6-[4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
• SMILES: Cc1cc2sc(-c3sc(-c4ccnc(-c5cc(OC=O)cc(-c6cc(OC=O)ccn6)n5)c4)c4c3OCCO4)cc2s1.[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2CCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C30H19N3O6S3.C19H21F3N3S.CNS.Ru/c1-16-8-24-25(40-16)13-26(41-24)30-28-27(36-6-7-37-28)29(42-30)17-2-4-31-20(9-17)22-11-19(39-15-35)12-23(33-22)21-10-18(38-14-34)3-5-32-21;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;/h2-5,8-15H,6-7H2,1H3;7-12,23-24H,2-6H2,1H3;;/q;2*-1;+2/b;15-12-,24-17-
• InChIKey: OEXNRHIJJICQGW-NQAHWAGXSA-N
• XLogP: 14.59
• TPSA: 192.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.31
LogP ≤ 5	14.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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-[5-(2-methylthieno[3,2-b]thiophen-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] 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 [2-[4-formyloxy-6-[4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (CID 153435210) is [2-[4-formyloxy-6-[4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] 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 [2-[4-formyloxy-6-[4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] 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 [2-[4-formyloxy-6-[4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate is Cc1cc2sc(-c3sc(-c4ccnc(-c5cc(OC=O)cc(-c6cc(OC=O)ccn6)n5)c4)c4c3OCCO4)cc2s1.[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2CCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2].

What is the InChIKey of [2-[4-formyloxy-6-[4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] 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 OEXNRHIJJICQGW-NQAHWAGXSA-N. The full InChI is InChI=1S/C30H19N3O6S3.C19H21F3N3S.CNS.Ru/c1-16-8-24-25(40-16)13-26(41-24)30-28-27(36-6-7-37-28)29(42-30)17-2-4-31-20(9-17)22-11-19(39-15-35)12-23(33-22)21-10-18(38-14-34)3-5-32-21;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;/h2-5,8-15H,6-7H2,1H3;7-12,23-24H,2-6H2,1H3;;/q;2*-1;+2/b;15-12-,24-17-;;.

What are the key properties of [2-[4-formyloxy-6-[4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?

[2-[4-formyloxy-6-[4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] 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 1153.31 g/mol, XLogP of 14.59, 16 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-formyloxy-6-[4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] 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 153435210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).