[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[1-phenyl-5-(N-phenylanilino)pyrrol-2-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(3+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-1-N-methylbut-1-ene-1,3-diamine;isothiocyanate

C60H58F3N9O4RuS2- — CID 145054994

About [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[1-phenyl-5-(N-phenylanilino)pyrrol-2-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(3+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-1-N-methylbut-1-ene-1,3-diamine;isothiocyanate

[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[1-phenyl-5-(N-phenylanilino)pyrrol-2-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(3+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-1-N-methylbut-1-ene-1,3-diamine;isothiocyanate (PubChem CID 145054994) has the molecular formula C60H58F3N9O4RuS2- and a molecular weight of 1191.38 g/mol. Its IUPAC name is [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[1-phenyl-5-(N-phenylanilino)pyrrol-2-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(3+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-1-N-methylbut-1-ene-1,3-diamine;isothiocyanate.

Molecular Properties

• Compound Name: [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[1-phenyl-5-(N-phenylanilino)pyrrol-2-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(3+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-1-N-methylbut-1-ene-1,3-diamine;isothiocyanate
• PubChem CID: 145054994
• Molecular Formula: C60H58F3N9O4RuS2-
• Molecular Weight: 1191.38 g/mol
• Exact Mass: 1191.31
• IUPAC Name: [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[1-phenyl-5-(N-phenylanilino)pyrrol-2-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(3+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-1-N-methylbut-1-ene-1,3-diamine;isothiocyanate
• SMILES: C/C=C(\C=C(/[NH-])c1cc(C(=O)O)cc(C2C=C(c3ccc(N(c4ccccc4)c4ccccc4)n3-c3ccccc3)C=C[N-]2)n1)C(=O)O.CCCCCCc1ccsc1C1=CC[N-]C(/C(=C/C(N)C(F)(F)F)NC)=C1.[N-]=C=S.[Ru+3]
• InChI: InChI=1S/C39H31N5O4.C20H27F3N3S.CNS.Ru/c1-2-26(38(45)46)22-32(40)33-24-28(39(47)48)25-35(42-33)34-23-27(20-21-41-34)36-18-19-37(44(36)31-16-10-5-11-17-31)43(29-12-6-3-7-13-29)30-14-8-4-9-15-30;1-3-4-5-6-7-14-9-11-27-19(14)15-8-10-26-17(12-15)16(25-2)13-18(24)20(21,22)23;2-1-3;/h2-25,34,40H,1H3,(H,45,46)(H,47,48);8-9,11-13,18,25H,3-7,10,24H2,1-2H3;;/q-2;2*-1;+3/b26-2+,32-22-;16-13-
• InChIKey: RDQHUYNJGQUFPT-NSXLQEQTSA-N
• XLogP: 15.66
• TPSA: 208.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1191.38
LogP ≤ 5	15.66
H-Bond Donors ≤ 5	4
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 [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[1-phenyl-5-(N-phenylanilino)pyrrol-2-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(3+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-1-N-methylbut-1-ene-1,3-diamine;isothiocyanate?

The IUPAC name of [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[1-phenyl-5-(N-phenylanilino)pyrrol-2-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(3+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-1-N-methylbut-1-ene-1,3-diamine;isothiocyanate (CID 145054994) is [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[1-phenyl-5-(N-phenylanilino)pyrrol-2-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(3+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-1-N-methylbut-1-ene-1,3-diamine;isothiocyanate.

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

The canonical SMILES for [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[1-phenyl-5-(N-phenylanilino)pyrrol-2-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(3+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-1-N-methylbut-1-ene-1,3-diamine;isothiocyanate is C/C=C(\C=C(/[NH-])c1cc(C(=O)O)cc(C2C=C(c3ccc(N(c4ccccc4)c4ccccc4)n3-c3ccccc3)C=C[N-]2)n1)C(=O)O.CCCCCCc1ccsc1C1=CC[N-]C(/C(=C/C(N)C(F)(F)F)NC)=C1.[N-]=C=S.[Ru+3].

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

The InChIKey is RDQHUYNJGQUFPT-NSXLQEQTSA-N. The full InChI is InChI=1S/C39H31N5O4.C20H27F3N3S.CNS.Ru/c1-2-26(38(45)46)22-32(40)33-24-28(39(47)48)25-35(42-33)34-23-27(20-21-41-34)36-18-19-37(44(36)31-16-10-5-11-17-31)43(29-12-6-3-7-13-29)30-14-8-4-9-15-30;1-3-4-5-6-7-14-9-11-27-19(14)15-8-10-26-17(12-15)16(25-2)13-18(24)20(21,22)23;2-1-3;/h2-25,34,40H,1H3,(H,45,46)(H,47,48);8-9,11-13,18,25H,3-7,10,24H2,1-2H3;;/q-2;2*-1;+3/b26-2+,32-22-;16-13-;;.

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

[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[1-phenyl-5-(N-phenylanilino)pyrrol-2-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(3+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-1-N-methylbut-1-ene-1,3-diamine;isothiocyanate has a molecular weight of 1191.38 g/mol, XLogP of 15.66, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[1-phenyl-5-(N-phenylanilino)pyrrol-2-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(3+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-1-N-methylbut-1-ene-1,3-diamine;isothiocyanate is sourced from PubChem (CID 145054994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).