2-(4-carboxy-2-pyridinyl)-6-[4-[5-(4-phenyl-N-(4-phenylphenyl)anilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate

C65H51F3N8O5RuS2 — CID 145055053

About 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(4-phenyl-N-(4-phenylphenyl)anilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate

2-(4-carboxy-2-pyridinyl)-6-[4-[5-(4-phenyl-N-(4-phenylphenyl)anilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (PubChem CID 145055053) has the molecular formula C65H51F3N8O5RuS2 and a molecular weight of 1246.37 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(4-phenyl-N-(4-phenylphenyl)anilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic 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: 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(4-phenyl-N-(4-phenylphenyl)anilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
• PubChem CID: 145055053
• Molecular Formula: C65H51F3N8O5RuS2
• Molecular Weight: 1246.37 g/mol
• Exact Mass: 1246.24
• IUPAC Name: 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(4-phenyl-N-(4-phenylphenyl)anilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
• SMILES: O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)o4)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2CCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C45H30N4O5.C19H21F3N3S.CNS.Ru/c50-44(51)34-22-24-47-39(26-34)41-28-35(45(52)53)27-40(48-41)38-25-33(21-23-46-38)42-19-20-43(54-42)49(36-15-11-31(12-16-36)29-7-3-1-4-8-29)37-17-13-32(14-18-37)30-9-5-2-6-10-30;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;/h1-28H,(H,50,51)(H,52,53);7-12,23-24H,2-6H2,1H3;;/q;2*-1;+2/b;15-12-,24-17-
• InChIKey: ALRNHLXXUJCLOE-NQAHWAGXSA-N
• XLogP: 18.23
• TPSA: 212.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1246.37
LogP ≤ 5	18.23
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(4-phenyl-N-(4-phenylphenyl)anilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic 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 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(4-phenyl-N-(4-phenylphenyl)anilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (CID 145055053) is 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(4-phenyl-N-(4-phenylphenyl)anilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic 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 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(4-phenyl-N-(4-phenylphenyl)anilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic 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 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(4-phenyl-N-(4-phenylphenyl)anilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate is O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)o4)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2CCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2].

What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(4-phenyl-N-(4-phenylphenyl)anilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic 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 ALRNHLXXUJCLOE-NQAHWAGXSA-N. The full InChI is InChI=1S/C45H30N4O5.C19H21F3N3S.CNS.Ru/c50-44(51)34-22-24-47-39(26-34)41-28-35(45(52)53)27-40(48-41)38-25-33(21-23-46-38)42-19-20-43(54-42)49(36-15-11-31(12-16-36)29-7-3-1-4-8-29)37-17-13-32(14-18-37)30-9-5-2-6-10-30;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;/h1-28H,(H,50,51)(H,52,53);7-12,23-24H,2-6H2,1H3;;/q;2*-1;+2/b;15-12-,24-17-;;.

What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(4-phenyl-N-(4-phenylphenyl)anilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?

2-(4-carboxy-2-pyridinyl)-6-[4-[5-(4-phenyl-N-(4-phenylphenyl)anilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic 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 1246.37 g/mol, XLogP of 18.23, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(4-phenyl-N-(4-phenylphenyl)anilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic 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 145055053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).