(2E)-2-[[2-[4-[(E)-2-carboxybut-1-enyl]-2-pyridinyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2,3-dihydropyridin-4-yl]methylidene]butanoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-methyl-3H-pyridin-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate

C62H61F3N8O5RuS2 — CID 145054892

About (2E)-2-[[2-[4-[(E)-2-carboxybut-1-enyl]-2-pyridinyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2,3-dihydropyridin-4-yl]methylidene]butanoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-methyl-3H-pyridin-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate

(2E)-2-[[2-[4-[(E)-2-carboxybut-1-enyl]-2-pyridinyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2,3-dihydropyridin-4-yl]methylidene]butanoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-methyl-3H-pyridin-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate (PubChem CID 145054892) has the molecular formula C62H61F3N8O5RuS2 and a molecular weight of 1220.42 g/mol. Its IUPAC name is (2E)-2-[[2-[4-[(E)-2-carboxybut-1-enyl]-2-pyridinyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2,3-dihydropyridin-4-yl]methylidene]butanoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-methyl-3H-pyridin-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate.

Molecular Properties

• Compound Name: (2E)-2-[[2-[4-[(E)-2-carboxybut-1-enyl]-2-pyridinyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2,3-dihydropyridin-4-yl]methylidene]butanoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-methyl-3H-pyridin-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate
• PubChem CID: 145054892
• Molecular Formula: C62H61F3N8O5RuS2
• Molecular Weight: 1220.42 g/mol
• Exact Mass: 1220.32
• IUPAC Name: (2E)-2-[[2-[4-[(E)-2-carboxybut-1-enyl]-2-pyridinyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2,3-dihydropyridin-4-yl]methylidene]butanoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-methyl-3H-pyridin-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate
• SMILES: CC/C(=C\C1=CC(c2cc(-c3cc(N(c4ccccc4)c4ccccc4)co3)ccn2)=NC(c2cc(/C=C(\CC)C(=O)O)ccn2)C1)C(=O)O.[H]/N=C(/C=C(\[NH-])C1(C)CC(c2sccc2CCCCCC)=CC=N1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C41H36N4O5.C20H25F3N3S.CNS.Ru/c1-3-29(40(46)47)19-27-15-17-42-35(21-27)37-22-28(20-30(4-2)41(48)49)23-38(44-37)36-24-31(16-18-43-36)39-25-34(26-50-39)45(32-11-7-5-8-12-32)33-13-9-6-10-14-33;1-3-4-5-6-7-14-9-11-27-18(14)15-8-10-26-19(2,13-15)16(24)12-17(25)20(21,22)23;2-1-3;/h5-21,23-26,37H,3-4,22H2,1-2H3,(H,46,47)(H,48,49);8-12,24-25H,3-7,13H2,1-2H3;;/q;2*-1;+2/b29-19+,30-20+;16-12-,25-17-
• InChIKey: HDNZFPWRJQALQN-CCOQIKTASA-N
• XLogP: 17.03
• TPSA: 211.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1220.42
LogP ≤ 5	17.03
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 (2E)-2-[[2-[4-[(E)-2-carboxybut-1-enyl]-2-pyridinyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2,3-dihydropyridin-4-yl]methylidene]butanoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-methyl-3H-pyridin-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate?

The IUPAC name of (2E)-2-[[2-[4-[(E)-2-carboxybut-1-enyl]-2-pyridinyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2,3-dihydropyridin-4-yl]methylidene]butanoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-methyl-3H-pyridin-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate (CID 145054892) is (2E)-2-[[2-[4-[(E)-2-carboxybut-1-enyl]-2-pyridinyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2,3-dihydropyridin-4-yl]methylidene]butanoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-methyl-3H-pyridin-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate.

What is the SMILES notation for (2E)-2-[[2-[4-[(E)-2-carboxybut-1-enyl]-2-pyridinyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2,3-dihydropyridin-4-yl]methylidene]butanoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-methyl-3H-pyridin-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate?

The canonical SMILES for (2E)-2-[[2-[4-[(E)-2-carboxybut-1-enyl]-2-pyridinyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2,3-dihydropyridin-4-yl]methylidene]butanoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-methyl-3H-pyridin-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate is CC/C(=C\C1=CC(c2cc(-c3cc(N(c4ccccc4)c4ccccc4)co3)ccn2)=NC(c2cc(/C=C(\CC)C(=O)O)ccn2)C1)C(=O)O.[H]/N=C(/C=C(\[NH-])C1(C)CC(c2sccc2CCCCCC)=CC=N1)C(F)(F)F.[N-]=C=S.[Ru+2].

What is the InChIKey of (2E)-2-[[2-[4-[(E)-2-carboxybut-1-enyl]-2-pyridinyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2,3-dihydropyridin-4-yl]methylidene]butanoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-methyl-3H-pyridin-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate?

The InChIKey is HDNZFPWRJQALQN-CCOQIKTASA-N. The full InChI is InChI=1S/C41H36N4O5.C20H25F3N3S.CNS.Ru/c1-3-29(40(46)47)19-27-15-17-42-35(21-27)37-22-28(20-30(4-2)41(48)49)23-38(44-37)36-24-31(16-18-43-36)39-25-34(26-50-39)45(32-11-7-5-8-12-32)33-13-9-6-10-14-33;1-3-4-5-6-7-14-9-11-27-18(14)15-8-10-26-19(2,13-15)16(24)12-17(25)20(21,22)23;2-1-3;/h5-21,23-26,37H,3-4,22H2,1-2H3,(H,46,47)(H,48,49);8-12,24-25H,3-7,13H2,1-2H3;;/q;2*-1;+2/b29-19+,30-20+;16-12-,25-17-;;.

What are the key properties of (2E)-2-[[2-[4-[(E)-2-carboxybut-1-enyl]-2-pyridinyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2,3-dihydropyridin-4-yl]methylidene]butanoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-methyl-3H-pyridin-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate?

(2E)-2-[[2-[4-[(E)-2-carboxybut-1-enyl]-2-pyridinyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2,3-dihydropyridin-4-yl]methylidene]butanoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-methyl-3H-pyridin-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate has a molecular weight of 1220.42 g/mol, XLogP of 17.03, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[[2-[4-[(E)-2-carboxybut-1-enyl]-2-pyridinyl]-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-2,3-dihydropyridin-4-yl]methylidene]butanoic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-methyl-3H-pyridin-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 145054892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).