[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[2-(4-chloro-N-(4-chlorophenyl)anilino)-2,3-dihydrothiophen-5-yl]-2-pyridinyl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate

C53H49Cl2F3N8O4RuS3 — CID 144994614

About [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[2-(4-chloro-N-(4-chlorophenyl)anilino)-2,3-dihydrothiophen-5-yl]-2-pyridinyl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate

[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[2-(4-chloro-N-(4-chlorophenyl)anilino)-2,3-dihydrothiophen-5-yl]-2-pyridinyl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate (PubChem CID 144994614) has the molecular formula C53H49Cl2F3N8O4RuS3 and a molecular weight of 1187.20 g/mol. Its IUPAC name is [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[2-(4-chloro-N-(4-chlorophenyl)anilino)-2,3-dihydrothiophen-5-yl]-2-pyridinyl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate.

Molecular Properties

• Compound Name: [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[2-(4-chloro-N-(4-chlorophenyl)anilino)-2,3-dihydrothiophen-5-yl]-2-pyridinyl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate
• PubChem CID: 144994614
• Molecular Formula: C53H49Cl2F3N8O4RuS3
• Molecular Weight: 1187.20 g/mol
• Exact Mass: 1186.14
• IUPAC Name: [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[2-(4-chloro-N-(4-chlorophenyl)anilino)-2,3-dihydrothiophen-5-yl]-2-pyridinyl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate
• SMILES: C/C=C(\C=C(/[NH-])c1cc(C(=O)O)cc(-c2cc(C3=CCC(N(c4ccc(Cl)cc4)c4ccc(Cl)cc4)S3)ccn2)n1)C(=O)O.CCCCCCc1ccsc1C1=CC[N-]C(/C([NH-])=C/C(N)C(F)(F)F)=C1.[N-]=C=S.[Ru+4]
• InChI: InChI=1S/C33H25Cl2N4O4S.C19H24F3N3S.CNS.Ru/c1-2-19(32(40)41)15-26(36)27-17-21(33(42)43)18-29(38-27)28-16-20(13-14-37-28)30-11-12-31(44-30)39(24-7-3-22(34)4-8-24)25-9-5-23(35)6-10-25;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;/h2-11,13-18,31,36H,12H2,1H3,(H,40,41)(H,42,43);7-8,10-12,17,23H,2-6,9,24H2,1H3;;/q-1;-2;-1;+4/b19-2+,26-15-;15-12-
• InChIKey: XNTPCEKHFDGBGL-FFAHHUMESA-N
• XLogP: 16.22
• TPSA: 213.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1187.20
LogP ≤ 5	16.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[2-(4-chloro-N-(4-chlorophenyl)anilino)-2,3-dihydrothiophen-5-yl]-2-pyridinyl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate?

The IUPAC name of [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[2-(4-chloro-N-(4-chlorophenyl)anilino)-2,3-dihydrothiophen-5-yl]-2-pyridinyl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate (CID 144994614) is [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[2-(4-chloro-N-(4-chlorophenyl)anilino)-2,3-dihydrothiophen-5-yl]-2-pyridinyl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate.

What is the SMILES notation for [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[2-(4-chloro-N-(4-chlorophenyl)anilino)-2,3-dihydrothiophen-5-yl]-2-pyridinyl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate?

The canonical SMILES for [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[2-(4-chloro-N-(4-chlorophenyl)anilino)-2,3-dihydrothiophen-5-yl]-2-pyridinyl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate is C/C=C(\C=C(/[NH-])c1cc(C(=O)O)cc(-c2cc(C3=CCC(N(c4ccc(Cl)cc4)c4ccc(Cl)cc4)S3)ccn2)n1)C(=O)O.CCCCCCc1ccsc1C1=CC[N-]C(/C([NH-])=C/C(N)C(F)(F)F)=C1.[N-]=C=S.[Ru+4].

What is the InChIKey of [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[2-(4-chloro-N-(4-chlorophenyl)anilino)-2,3-dihydrothiophen-5-yl]-2-pyridinyl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate?

The InChIKey is XNTPCEKHFDGBGL-FFAHHUMESA-N. The full InChI is InChI=1S/C33H25Cl2N4O4S.C19H24F3N3S.CNS.Ru/c1-2-19(32(40)41)15-26(36)27-17-21(33(42)43)18-29(38-27)28-16-20(13-14-37-28)30-11-12-31(44-30)39(24-7-3-22(34)4-8-24)25-9-5-23(35)6-10-25;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;/h2-11,13-18,31,36H,12H2,1H3,(H,40,41)(H,42,43);7-8,10-12,17,23H,2-6,9,24H2,1H3;;/q-1;-2;-1;+4/b19-2+,26-15-;15-12-;;.

What are the key properties of [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[2-(4-chloro-N-(4-chlorophenyl)anilino)-2,3-dihydrothiophen-5-yl]-2-pyridinyl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate?

[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[2-(4-chloro-N-(4-chlorophenyl)anilino)-2,3-dihydrothiophen-5-yl]-2-pyridinyl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate has a molecular weight of 1187.20 g/mol, XLogP of 16.22, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[2-(4-chloro-N-(4-chlorophenyl)anilino)-2,3-dihydrothiophen-5-yl]-2-pyridinyl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate is sourced from PubChem (CID 144994614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).