[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[4-(N-phenylanilino)phenyl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate

C55H52F3N8O4RuS2- — CID 145054868

About [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[4-(N-phenylanilino)phenyl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate

[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[4-(N-phenylanilino)phenyl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate (PubChem CID 145054868) has the molecular formula C55H52F3N8O4RuS2- and a molecular weight of 1111.27 g/mol. Its IUPAC name is [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[4-(N-phenylanilino)phenyl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate.

Molecular Properties

• Compound Name: [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[4-(N-phenylanilino)phenyl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate
• PubChem CID: 145054868
• Molecular Formula: C55H52F3N8O4RuS2-
• Molecular Weight: 1111.27 g/mol
• Exact Mass: 1111.26
• IUPAC Name: [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[4-(N-phenylanilino)phenyl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate
• SMILES: C/C=C(\C=C(/[NH-])c1cc(C(=O)O)cc(C2C=C(c3ccc(N(c4ccccc4)c4ccccc4)cc3)C=C[N-]2)n1)C(=O)O.[H]/N=C(/C=C(\[NH-])C1=CC(C2=C(CCCCCC)CCS2)=CC[N-]1)C(F)(F)F.[N-]=C=S.[Ru+4]
• InChI: InChI=1S/C35H28N4O4.C19H24F3N3S.CNS.Ru/c1-2-23(34(40)41)19-30(36)31-21-26(35(42)43)22-33(38-31)32-20-25(17-18-37-32)24-13-15-29(16-14-24)39(27-9-5-3-6-10-27)28-11-7-4-8-12-28;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;/h2-22,32,36H,1H3,(H,40,41)(H,42,43);7,11-12,23-24H,2-6,8-10H2,1H3;;/q2*-2;-1;+4/b23-2+,30-19-;15-12-,24-17-
• InChIKey: OYHQOMHUIFXUNE-LGZVHMKLSA-N
• XLogP: 16.42
• TPSA: 212.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1111.27
LogP ≤ 5	16.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[4-(N-phenylanilino)phenyl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate?

The IUPAC name of [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[4-(N-phenylanilino)phenyl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate (CID 145054868) is [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[4-(N-phenylanilino)phenyl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate.

What is the SMILES notation for [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[4-(N-phenylanilino)phenyl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate?

The canonical SMILES for [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[4-(N-phenylanilino)phenyl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate is C/C=C(\C=C(/[NH-])c1cc(C(=O)O)cc(C2C=C(c3ccc(N(c4ccccc4)c4ccccc4)cc3)C=C[N-]2)n1)C(=O)O.[H]/N=C(/C=C(\[NH-])C1=CC(C2=C(CCCCCC)CCS2)=CC[N-]1)C(F)(F)F.[N-]=C=S.[Ru+4].

What is the InChIKey of [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[4-(N-phenylanilino)phenyl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate?

The InChIKey is OYHQOMHUIFXUNE-LGZVHMKLSA-N. The full InChI is InChI=1S/C35H28N4O4.C19H24F3N3S.CNS.Ru/c1-2-23(34(40)41)19-30(36)31-21-26(35(42)43)22-33(38-31)32-20-25(17-18-37-32)24-13-15-29(16-14-24)39(27-9-5-3-6-10-27)28-11-7-4-8-12-28;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;/h2-22,32,36H,1H3,(H,40,41)(H,42,43);7,11-12,23-24H,2-6,8-10H2,1H3;;/q2*-2;-1;+4/b23-2+,30-19-;15-12-,24-17-;;.

What are the key properties of [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[4-(N-phenylanilino)phenyl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate?

[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[4-(N-phenylanilino)phenyl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate has a molecular weight of 1111.27 g/mol, XLogP of 16.42, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[4-(N-phenylanilino)phenyl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 145054868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).