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

C59H51F3N8O5RuS2 — CID 145054911

About (E)-3-[2-[4-[(E)-2-carboxyprop-1-enyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-methylprop-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-carboxyprop-1-enyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-methylprop-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 145054911) has the molecular formula C59H51F3N8O5RuS2 and a molecular weight of 1174.31 g/mol. Its IUPAC name is (E)-3-[2-[4-[(E)-2-carboxyprop-1-enyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-methylprop-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-carboxyprop-1-enyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-methylprop-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: 145054911
• Molecular Formula: C59H51F3N8O5RuS2
• Molecular Weight: 1174.31 g/mol
• Exact Mass: 1174.24
• IUPAC Name: (E)-3-[2-[4-[(E)-2-carboxyprop-1-enyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-methylprop-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: C/C(=C\c1ccnc(-c2cc(/C=C(\C)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/C39H30N4O5.C19H21F3N3S.CNS.Ru/c1-25(38(44)45)17-27-13-15-40-33(19-27)35-20-28(18-26(2)39(46)47)21-36(42-35)34-22-29(14-16-41-34)37-23-32(24-48-37)43(30-9-5-3-6-10-30)31-11-7-4-8-12-31;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;/h3-24H,1-2H3,(H,44,45)(H,46,47);7-12,23-24H,2-6H2,1H3;;/q;2*-1;+2/b25-17+,26-18+;15-12-,24-17-
• InChIKey: KTFIXXUXPNLRFT-CSIHVMSWSA-N
• XLogP: 16.48
• TPSA: 212.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1174.31
LogP ≤ 5	16.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[4-[(E)-2-carboxyprop-1-enyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-methylprop-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-carboxyprop-1-enyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-methylprop-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 145054911) is (E)-3-[2-[4-[(E)-2-carboxyprop-1-enyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-methylprop-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-carboxyprop-1-enyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-methylprop-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-carboxyprop-1-enyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-methylprop-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 C/C(=C\c1ccnc(-c2cc(/C=C(\C)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-carboxyprop-1-enyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-methylprop-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 KTFIXXUXPNLRFT-CSIHVMSWSA-N. The full InChI is InChI=1S/C39H30N4O5.C19H21F3N3S.CNS.Ru/c1-25(38(44)45)17-27-13-15-40-33(19-27)35-20-28(18-26(2)39(46)47)21-36(42-35)34-22-29(14-16-41-34)37-23-32(24-48-37)43(30-9-5-3-6-10-30)31-11-7-4-8-12-31;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;/h3-24H,1-2H3,(H,44,45)(H,46,47);7-12,23-24H,2-6H2,1H3;;/q;2*-1;+2/b25-17+,26-18+;15-12-,24-17-;;.

What are the key properties of (E)-3-[2-[4-[(E)-2-carboxyprop-1-enyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-methylprop-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-carboxyprop-1-enyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-methylprop-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 1174.31 g/mol, XLogP of 16.48, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[4-[(E)-2-carboxyprop-1-enyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-methylprop-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 145054911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).