[2-[4-formyloxy-6-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[5-tri(propan-2-yl)silylthiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate

C54H56F3N7O4RuS4Si — CID 153435341

About [2-[4-formyloxy-6-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[5-tri(propan-2-yl)silylthiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate

[2-[4-formyloxy-6-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[5-tri(propan-2-yl)silylthiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate (PubChem CID 153435341) has the molecular formula C54H56F3N7O4RuS4Si and a molecular weight of 1181.50 g/mol. Its IUPAC name is [2-[4-formyloxy-6-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[5-tri(propan-2-yl)silylthiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate.

Molecular Properties

• Compound Name: [2-[4-formyloxy-6-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[5-tri(propan-2-yl)silylthiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
• PubChem CID: 153435341
• Molecular Formula: C54H56F3N7O4RuS4Si
• Molecular Weight: 1181.50 g/mol
• Exact Mass: 1181.20
• IUPAC Name: [2-[4-formyloxy-6-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[5-tri(propan-2-yl)silylthiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
• SMILES: CCCCCCc1ccc(-c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)s1.[H]/N=C(/C=C(\[NH-])c1cc(-c2ccc([Si](C(C)C)(C(C)C)C(C)C)s2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C31H27N3O4S2.C22H29F3N3SSi.CNS.Ru/c1-2-3-4-5-6-24-7-8-30(39-24)31-10-9-29(40-31)21-11-13-32-25(15-21)27-17-23(38-20-36)18-28(34-27)26-16-22(37-19-35)12-14-33-26;1-13(2)30(14(3)4,15(5)6)21-8-7-19(29-21)16-9-10-28-18(11-16)17(26)12-20(27)22(23,24)25;2-1-3;/h7-20H,2-6H2,1H3;7-15,26-27H,1-6H3;;/q;2*-1;+2/b;17-12-,27-20-
• InChIKey: TZCINUPPPYPSAZ-QNAVWFBGSA-N
• XLogP: 16.18
• TPSA: 174.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.50
LogP ≤ 5	16.18
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': 'heavy_metal', '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-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[5-tri(propan-2-yl)silylthiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate?

The IUPAC name of [2-[4-formyloxy-6-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[5-tri(propan-2-yl)silylthiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate (CID 153435341) is [2-[4-formyloxy-6-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[5-tri(propan-2-yl)silylthiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate.

What is the SMILES notation for [2-[4-formyloxy-6-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[5-tri(propan-2-yl)silylthiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate?

The canonical SMILES for [2-[4-formyloxy-6-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[5-tri(propan-2-yl)silylthiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate is CCCCCCc1ccc(-c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)s1.[H]/N=C(/C=C(\[NH-])c1cc(-c2ccc([Si](C(C)C)(C(C)C)C(C)C)s2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2].

What is the InChIKey of [2-[4-formyloxy-6-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[5-tri(propan-2-yl)silylthiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate?

The InChIKey is TZCINUPPPYPSAZ-QNAVWFBGSA-N. The full InChI is InChI=1S/C31H27N3O4S2.C22H29F3N3SSi.CNS.Ru/c1-2-3-4-5-6-24-7-8-30(39-24)31-10-9-29(40-31)21-11-13-32-25(15-21)27-17-23(38-20-36)18-28(34-27)26-16-22(37-19-35)12-14-33-26;1-13(2)30(14(3)4,15(5)6)21-8-7-19(29-21)16-9-10-28-18(11-16)17(26)12-20(27)22(23,24)25;2-1-3;/h7-20H,2-6H2,1H3;7-15,26-27H,1-6H3;;/q;2*-1;+2/b;17-12-,27-20-;;.

What are the key properties of [2-[4-formyloxy-6-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[5-tri(propan-2-yl)silylthiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate?

[2-[4-formyloxy-6-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[5-tri(propan-2-yl)silylthiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate has a molecular weight of 1181.50 g/mol, XLogP of 16.18, 20 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-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[5-tri(propan-2-yl)silylthiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 153435341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).