(E)-3-[2-[4-[(E)-2-carboxy-2-cyanoethenyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-cyanoprop-2-enoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate

C59H45F3N10O5RuS2 — CID 145054895

About (E)-3-[2-[4-[(E)-2-carboxy-2-cyanoethenyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-cyanoprop-2-enoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate

(E)-3-[2-[4-[(E)-2-carboxy-2-cyanoethenyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-cyanoprop-2-enoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (PubChem CID 145054895) has the molecular formula C59H45F3N10O5RuS2 and a molecular weight of 1196.27 g/mol. Its IUPAC name is (E)-3-[2-[4-[(E)-2-carboxy-2-cyanoethenyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-cyanoprop-2-enoic acid;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: (E)-3-[2-[4-[(E)-2-carboxy-2-cyanoethenyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-cyanoprop-2-enoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
• PubChem CID: 145054895
• Molecular Formula: C59H45F3N10O5RuS2
• Molecular Weight: 1196.27 g/mol
• Exact Mass: 1196.20
• IUPAC Name: (E)-3-[2-[4-[(E)-2-carboxy-2-cyanoethenyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-cyanoprop-2-enoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
• SMILES: N#C/C(=C\c1ccnc(-c2cc(/C=C(\C#N)C(=O)O)cc(-c3cc(-c4cc(N(c5ccccc5)c5ccccc5)co4)ccn3)n2)c1)C(=O)O.[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2CCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C39H24N6O5.C19H21F3N3S.CNS.Ru/c40-22-28(38(46)47)15-25-11-13-42-33(17-25)35-18-26(16-29(23-41)39(48)49)19-36(44-35)34-20-27(12-14-43-34)37-21-32(24-50-37)45(30-7-3-1-4-8-30)31-9-5-2-6-10-31;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;/h1-21,24H,(H,46,47)(H,48,49);7-12,23-24H,2-6H2,1H3;;/q;2*-1;+2/b28-15+,29-16+;15-12-,24-17-
• InChIKey: HTLJDJVCPFTYRG-SKIDUVRASA-N
• XLogP: 15.48
• TPSA: 260.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1196.27
LogP ≤ 5	15.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[4-[(E)-2-carboxy-2-cyanoethenyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-cyanoprop-2-enoic acid;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 (E)-3-[2-[4-[(E)-2-carboxy-2-cyanoethenyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-cyanoprop-2-enoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (CID 145054895) is (E)-3-[2-[4-[(E)-2-carboxy-2-cyanoethenyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-cyanoprop-2-enoic acid;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 (E)-3-[2-[4-[(E)-2-carboxy-2-cyanoethenyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-cyanoprop-2-enoic acid;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 (E)-3-[2-[4-[(E)-2-carboxy-2-cyanoethenyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-cyanoprop-2-enoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate is N#C/C(=C\c1ccnc(-c2cc(/C=C(\C#N)C(=O)O)cc(-c3cc(-c4cc(N(c5ccccc5)c5ccccc5)co4)ccn3)n2)c1)C(=O)O.[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2CCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2].

What is the InChIKey of (E)-3-[2-[4-[(E)-2-carboxy-2-cyanoethenyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-cyanoprop-2-enoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?

The InChIKey is HTLJDJVCPFTYRG-SKIDUVRASA-N. The full InChI is InChI=1S/C39H24N6O5.C19H21F3N3S.CNS.Ru/c40-22-28(38(46)47)15-25-11-13-42-33(17-25)35-18-26(16-29(23-41)39(48)49)19-36(44-35)34-20-27(12-14-43-34)37-21-32(24-50-37)45(30-7-3-1-4-8-30)31-9-5-2-6-10-31;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;/h1-21,24H,(H,46,47)(H,48,49);7-12,23-24H,2-6H2,1H3;;/q;2*-1;+2/b28-15+,29-16+;15-12-,24-17-;;.

What are the key properties of (E)-3-[2-[4-[(E)-2-carboxy-2-cyanoethenyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-cyanoprop-2-enoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?

(E)-3-[2-[4-[(E)-2-carboxy-2-cyanoethenyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-cyanoprop-2-enoic acid;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 1196.27 g/mol, XLogP of 15.48, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[4-[(E)-2-carboxy-2-cyanoethenyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-cyanoprop-2-enoic acid;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 145054895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).