[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[5-[7-(N-phenylanilino)-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(3+);[4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobutyl]azanide;isothiocyanate

C61H56F3N8O8RuS4 — CID 144994657

About [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[5-[7-(N-phenylanilino)-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(3+);[4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobutyl]azanide;isothiocyanate

[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[5-[7-(N-phenylanilino)-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(3+);[4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobutyl]azanide;isothiocyanate (PubChem CID 144994657) has the molecular formula C61H56F3N8O8RuS4 and a molecular weight of 1315.50 g/mol. Its IUPAC name is [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[5-[7-(N-phenylanilino)-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(3+);[4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobutyl]azanide;isothiocyanate.

Molecular Properties

• Compound Name: [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[5-[7-(N-phenylanilino)-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(3+);[4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobutyl]azanide;isothiocyanate
• PubChem CID: 144994657
• Molecular Formula: C61H56F3N8O8RuS4
• Molecular Weight: 1315.50 g/mol
• Exact Mass: 1315.21
• IUPAC Name: [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[5-[7-(N-phenylanilino)-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(3+);[4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobutyl]azanide;isothiocyanate
• SMILES: C/C=C(\C=C(/[NH-])c1cc(C(=O)O)cc(-c2cc(-c3sc(C4=C5OCCOC5C(N(c5ccccc5)c5ccccc5)S4)c4c3OCCO4)ccn2)n1)C(=O)O.[H]/N=C(/CC([NH-])c1cc(-c2sccc2CCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+3]
• InChI: InChI=1S/C41H33N4O8S2.C19H23F3N3S.CNS.Ru/c1-2-23(40(46)47)19-28(42)29-21-25(41(48)49)22-31(44-29)30-20-24(13-14-43-30)36-32-33(51-16-15-50-32)37(54-36)38-34-35(53-18-17-52-34)39(55-38)45(26-9-5-3-6-10-26)27-11-7-4-8-12-27;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;/h2-14,19-22,35,39,42H,15-18H2,1H3,(H,46,47)(H,48,49);7-11,15,23-24H,2-6,12H2,1H3;;/q3*-1;+3/b23-2+,28-19-;24-17-
• InChIKey: GNULTFMVIVNUIV-ZGJYQBFESA-N
• XLogP: 16.42
• TPSA: 247.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1315.50
LogP ≤ 5	16.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[5-[7-(N-phenylanilino)-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(3+);[4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobutyl]azanide;isothiocyanate?

The IUPAC name of [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[5-[7-(N-phenylanilino)-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(3+);[4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobutyl]azanide;isothiocyanate (CID 144994657) is [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[5-[7-(N-phenylanilino)-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(3+);[4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobutyl]azanide;isothiocyanate.

What is the SMILES notation for [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[5-[7-(N-phenylanilino)-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(3+);[4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobutyl]azanide;isothiocyanate?

The canonical SMILES for [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[5-[7-(N-phenylanilino)-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(3+);[4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobutyl]azanide;isothiocyanate is C/C=C(\C=C(/[NH-])c1cc(C(=O)O)cc(-c2cc(-c3sc(C4=C5OCCOC5C(N(c5ccccc5)c5ccccc5)S4)c4c3OCCO4)ccn2)n1)C(=O)O.[H]/N=C(/CC([NH-])c1cc(-c2sccc2CCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+3].

What is the InChIKey of [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[5-[7-(N-phenylanilino)-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(3+);[4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobutyl]azanide;isothiocyanate?

The InChIKey is GNULTFMVIVNUIV-ZGJYQBFESA-N. The full InChI is InChI=1S/C41H33N4O8S2.C19H23F3N3S.CNS.Ru/c1-2-23(40(46)47)19-28(42)29-21-25(41(48)49)22-31(44-29)30-20-24(13-14-43-30)36-32-33(51-16-15-50-32)37(54-36)38-34-35(53-18-17-52-34)39(55-38)45(26-9-5-3-6-10-26)27-11-7-4-8-12-27;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;/h2-14,19-22,35,39,42H,15-18H2,1H3,(H,46,47)(H,48,49);7-11,15,23-24H,2-6,12H2,1H3;;/q3*-1;+3/b23-2+,28-19-;24-17-;;.

What are the key properties of [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[5-[7-(N-phenylanilino)-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(3+);[4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobutyl]azanide;isothiocyanate?

[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[5-[7-(N-phenylanilino)-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(3+);[4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobutyl]azanide;isothiocyanate has a molecular weight of 1315.50 g/mol, XLogP of 16.42, 19 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[5-[7-(N-phenylanilino)-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(3+);[4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobutyl]azanide;isothiocyanate is sourced from PubChem (CID 144994657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).