[2-[6-[4-[5-(8-butoxy-2,3,4,5-tetrahydrothieno[3,4-b]oxepin-6-yl)thiophen-2-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

C53H48F3N7O6RuS4 — CID 153435201

About [2-[6-[4-[5-(8-butoxy-2,3,4,5-tetrahydrothieno[3,4-b]oxepin-6-yl)thiophen-2-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

[2-[6-[4-[5-(8-butoxy-2,3,4,5-tetrahydrothieno[3,4-b]oxepin-6-yl)thiophen-2-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 153435201) has the molecular formula C53H48F3N7O6RuS4 and a molecular weight of 1165.34 g/mol. Its IUPAC name is [2-[6-[4-[5-(8-butoxy-2,3,4,5-tetrahydrothieno[3,4-b]oxepin-6-yl)thiophen-2-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: [2-[6-[4-[5-(8-butoxy-2,3,4,5-tetrahydrothieno[3,4-b]oxepin-6-yl)thiophen-2-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• PubChem CID: 153435201
• Molecular Formula: C53H48F3N7O6RuS4
• Molecular Weight: 1165.34 g/mol
• Exact Mass: 1165.15
• IUPAC Name: [2-[6-[4-[5-(8-butoxy-2,3,4,5-tetrahydrothieno[3,4-b]oxepin-6-yl)thiophen-2-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CCCCOc1sc(-c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)c2c1OCCCC2.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C33H29N3O6S2.C19H19F3N3S.CNS.Ru/c1-2-3-13-40-33-31-24(6-4-5-14-39-31)32(44-33)30-8-7-29(43-30)21-9-11-34-25(15-21)27-17-23(42-20-38)18-28(36-27)26-16-22(41-19-37)10-12-35-26;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;2-1-3;/h7-12,15-20H,2-6,13-14H2,1H3;7-12H,2-6H2,1H3;;/q;2*-1;+2
• InChIKey: DAWTVVFXZVDVGM-UHFFFAOYSA-N
• XLogP: 14.25
• TPSA: 171.91 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.34
LogP ≤ 5	14.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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-[6-[4-[5-(8-butoxy-2,3,4,5-tetrahydrothieno[3,4-b]oxepin-6-yl)thiophen-2-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The IUPAC name of [2-[6-[4-[5-(8-butoxy-2,3,4,5-tetrahydrothieno[3,4-b]oxepin-6-yl)thiophen-2-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 153435201) is [2-[6-[4-[5-(8-butoxy-2,3,4,5-tetrahydrothieno[3,4-b]oxepin-6-yl)thiophen-2-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

What is the SMILES notation for [2-[6-[4-[5-(8-butoxy-2,3,4,5-tetrahydrothieno[3,4-b]oxepin-6-yl)thiophen-2-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The canonical SMILES for [2-[6-[4-[5-(8-butoxy-2,3,4,5-tetrahydrothieno[3,4-b]oxepin-6-yl)thiophen-2-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CCCCOc1sc(-c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)c2c1OCCCC2.[N-]=C=S.[Ru+2].

What is the InChIKey of [2-[6-[4-[5-(8-butoxy-2,3,4,5-tetrahydrothieno[3,4-b]oxepin-6-yl)thiophen-2-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The InChIKey is DAWTVVFXZVDVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O6S2.C19H19F3N3S.CNS.Ru/c1-2-3-13-40-33-31-24(6-4-5-14-39-31)32(44-33)30-8-7-29(43-30)21-9-11-34-25(15-21)27-17-23(42-20-38)18-28(36-27)26-16-22(41-19-37)10-12-35-26;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;2-1-3;/h7-12,15-20H,2-6,13-14H2,1H3;7-12H,2-6H2,1H3;;/q;2*-1;+2.

What are the key properties of [2-[6-[4-[5-(8-butoxy-2,3,4,5-tetrahydrothieno[3,4-b]oxepin-6-yl)thiophen-2-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

[2-[6-[4-[5-(8-butoxy-2,3,4,5-tetrahydrothieno[3,4-b]oxepin-6-yl)thiophen-2-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 1165.34 g/mol, XLogP of 14.25, 19 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-[4-[5-(8-butoxy-2,3,4,5-tetrahydrothieno[3,4-b]oxepin-6-yl)thiophen-2-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 153435201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).