2-(4-carboxy-3,4-dihydropyridin-6-yl)-6-[4-[5-[5-(N-cyclohexa-1,3-dien-1-ylanilino)thiophen-2-yl]furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-3,6-dihydro-2H-pyridin-1-id-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate

C57H52F3N8O5RuS3 — CID 145055026

About 2-(4-carboxy-3,4-dihydropyridin-6-yl)-6-[4-[5-[5-(N-cyclohexa-1,3-dien-1-ylanilino)thiophen-2-yl]furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-3,6-dihydro-2H-pyridin-1-id-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate

2-(4-carboxy-3,4-dihydropyridin-6-yl)-6-[4-[5-[5-(N-cyclohexa-1,3-dien-1-ylanilino)thiophen-2-yl]furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-3,6-dihydro-2H-pyridin-1-id-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate (PubChem CID 145055026) has the molecular formula C57H52F3N8O5RuS3 and a molecular weight of 1183.36 g/mol. Its IUPAC name is 2-(4-carboxy-3,4-dihydropyridin-6-yl)-6-[4-[5-[5-(N-cyclohexa-1,3-dien-1-ylanilino)thiophen-2-yl]furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-3,6-dihydro-2H-pyridin-1-id-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate.

Molecular Properties

• Compound Name: 2-(4-carboxy-3,4-dihydropyridin-6-yl)-6-[4-[5-[5-(N-cyclohexa-1,3-dien-1-ylanilino)thiophen-2-yl]furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-3,6-dihydro-2H-pyridin-1-id-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate
• PubChem CID: 145055026
• Molecular Formula: C57H52F3N8O5RuS3
• Molecular Weight: 1183.36 g/mol
• Exact Mass: 1183.22
• IUPAC Name: 2-(4-carboxy-3,4-dihydropyridin-6-yl)-6-[4-[5-[5-(N-cyclohexa-1,3-dien-1-ylanilino)thiophen-2-yl]furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-3,6-dihydro-2H-pyridin-1-id-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate
• SMILES: O=C(O)c1cc(C2=CC(C(=O)O)CC=N2)nc(-c2cc(-c3ccc(-c4ccc(N(C5=CC=CCC5)c5ccccc5)s4)o3)ccn2)c1.[H]/N=C(/C=C(\[NH-])C1CC(c2sccc2CCCCCC)=CC[N-]1)C(F)(F)F.[N-]=C=S.[Ru+3]
• InChI: InChI=1S/C37H28N4O5S.C19H24F3N3S.CNS.Ru/c42-36(43)24-16-18-39-29(20-24)31-22-25(37(44)45)21-30(40-31)28-19-23(15-17-38-28)32-11-12-33(46-32)34-13-14-35(47-34)41(26-7-3-1-4-8-26)27-9-5-2-6-10-27;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;/h1-5,7-9,11-15,17-22,24H,6,10,16H2,(H,42,43)(H,44,45);7-8,10,12,16,23-24H,2-6,9,11H2,1H3;;/q;-2;-1;+3/b;15-12-,24-17-
• InChIKey: OKLCXPQDJQHEJA-NQAHWAGXSA-N
• XLogP: 16.29
• TPSA: 213.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1183.36
LogP ≤ 5	16.29
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-3,4-dihydropyridin-6-yl)-6-[4-[5-[5-(N-cyclohexa-1,3-dien-1-ylanilino)thiophen-2-yl]furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-3,6-dihydro-2H-pyridin-1-id-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate?

The IUPAC name of 2-(4-carboxy-3,4-dihydropyridin-6-yl)-6-[4-[5-[5-(N-cyclohexa-1,3-dien-1-ylanilino)thiophen-2-yl]furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-3,6-dihydro-2H-pyridin-1-id-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate (CID 145055026) is 2-(4-carboxy-3,4-dihydropyridin-6-yl)-6-[4-[5-[5-(N-cyclohexa-1,3-dien-1-ylanilino)thiophen-2-yl]furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-3,6-dihydro-2H-pyridin-1-id-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate.

What is the SMILES notation for 2-(4-carboxy-3,4-dihydropyridin-6-yl)-6-[4-[5-[5-(N-cyclohexa-1,3-dien-1-ylanilino)thiophen-2-yl]furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-3,6-dihydro-2H-pyridin-1-id-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate?

The canonical SMILES for 2-(4-carboxy-3,4-dihydropyridin-6-yl)-6-[4-[5-[5-(N-cyclohexa-1,3-dien-1-ylanilino)thiophen-2-yl]furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-3,6-dihydro-2H-pyridin-1-id-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate is O=C(O)c1cc(C2=CC(C(=O)O)CC=N2)nc(-c2cc(-c3ccc(-c4ccc(N(C5=CC=CCC5)c5ccccc5)s4)o3)ccn2)c1.[H]/N=C(/C=C(\[NH-])C1CC(c2sccc2CCCCCC)=CC[N-]1)C(F)(F)F.[N-]=C=S.[Ru+3].

What is the InChIKey of 2-(4-carboxy-3,4-dihydropyridin-6-yl)-6-[4-[5-[5-(N-cyclohexa-1,3-dien-1-ylanilino)thiophen-2-yl]furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-3,6-dihydro-2H-pyridin-1-id-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate?

The InChIKey is OKLCXPQDJQHEJA-NQAHWAGXSA-N. The full InChI is InChI=1S/C37H28N4O5S.C19H24F3N3S.CNS.Ru/c42-36(43)24-16-18-39-29(20-24)31-22-25(37(44)45)21-30(40-31)28-19-23(15-17-38-28)32-11-12-33(46-32)34-13-14-35(47-34)41(26-7-3-1-4-8-26)27-9-5-2-6-10-27;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;/h1-5,7-9,11-15,17-22,24H,6,10,16H2,(H,42,43)(H,44,45);7-8,10,12,16,23-24H,2-6,9,11H2,1H3;;/q;-2;-1;+3/b;15-12-,24-17-;;.

What are the key properties of 2-(4-carboxy-3,4-dihydropyridin-6-yl)-6-[4-[5-[5-(N-cyclohexa-1,3-dien-1-ylanilino)thiophen-2-yl]furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-3,6-dihydro-2H-pyridin-1-id-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate?

2-(4-carboxy-3,4-dihydropyridin-6-yl)-6-[4-[5-[5-(N-cyclohexa-1,3-dien-1-ylanilino)thiophen-2-yl]furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-3,6-dihydro-2H-pyridin-1-id-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate has a molecular weight of 1183.36 g/mol, XLogP of 16.29, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-carboxy-3,4-dihydropyridin-6-yl)-6-[4-[5-[5-(N-cyclohexa-1,3-dien-1-ylanilino)thiophen-2-yl]furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-3,6-dihydro-2H-pyridin-1-id-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 145055026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).