2-[4-[(E)-2-carboxyethenyl]-2-pyridinyl]-6-[4-[4-(N-cyclohexa-1,3-dien-5-yn-1-ylanilino)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

C55H43F3N8O5RuS2 — CID 145054928

About 2-[4-[(E)-2-carboxyethenyl]-2-pyridinyl]-6-[4-[4-(N-cyclohexa-1,3-dien-5-yn-1-ylanilino)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-[(E)-2-carboxyethenyl]-2-pyridinyl]-6-[4-[4-(N-cyclohexa-1,3-dien-5-yn-1-ylanilino)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 145054928) has the molecular formula C55H43F3N8O5RuS2 and a molecular weight of 1118.20 g/mol. Its IUPAC name is 2-[4-[(E)-2-carboxyethenyl]-2-pyridinyl]-6-[4-[4-(N-cyclohexa-1,3-dien-5-yn-1-ylanilino)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-[(E)-2-carboxyethenyl]-2-pyridinyl]-6-[4-[4-(N-cyclohexa-1,3-dien-5-yn-1-ylanilino)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: 145054928
• Molecular Formula: C55H43F3N8O5RuS2
• Molecular Weight: 1118.20 g/mol
• Exact Mass: 1118.18
• IUPAC Name: 2-[4-[(E)-2-carboxyethenyl]-2-pyridinyl]-6-[4-[4-(N-cyclohexa-1,3-dien-5-yn-1-ylanilino)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)/C=C/c1ccnc(-c2cc(C(=O)O)cc(-c3cc(-c4cc(N(c5c#cccc5)c5ccccc5)co4)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2CCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C35H22N4O5.C19H21F3N3S.CNS.Ru/c40-34(41)12-11-23-13-15-36-29(17-23)31-19-25(35(42)43)20-32(38-31)30-18-24(14-16-37-30)33-21-28(22-44-33)39(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;/h1-5,7-9,11-22H,(H,40,41)(H,42,43);7-12,23-24H,2-6H2,1H3;;/q;2*-1;+2/b12-11+;15-12-,24-17-
• InChIKey: MJNIYQCBVCAPIF-XHHVNYKSSA-N
• XLogP: 14.90
• TPSA: 212.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1118.20
LogP ≤ 5	14.90
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-carboxyethenyl]-2-pyridinyl]-6-[4-[4-(N-cyclohexa-1,3-dien-5-yn-1-ylanilino)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-[(E)-2-carboxyethenyl]-2-pyridinyl]-6-[4-[4-(N-cyclohexa-1,3-dien-5-yn-1-ylanilino)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 145054928) is 2-[4-[(E)-2-carboxyethenyl]-2-pyridinyl]-6-[4-[4-(N-cyclohexa-1,3-dien-5-yn-1-ylanilino)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-[(E)-2-carboxyethenyl]-2-pyridinyl]-6-[4-[4-(N-cyclohexa-1,3-dien-5-yn-1-ylanilino)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-[(E)-2-carboxyethenyl]-2-pyridinyl]-6-[4-[4-(N-cyclohexa-1,3-dien-5-yn-1-ylanilino)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)/C=C/c1ccnc(-c2cc(C(=O)O)cc(-c3cc(-c4cc(N(c5c#cccc5)c5ccccc5)co4)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-[(E)-2-carboxyethenyl]-2-pyridinyl]-6-[4-[4-(N-cyclohexa-1,3-dien-5-yn-1-ylanilino)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 MJNIYQCBVCAPIF-XHHVNYKSSA-N. The full InChI is InChI=1S/C35H22N4O5.C19H21F3N3S.CNS.Ru/c40-34(41)12-11-23-13-15-36-29(17-23)31-19-25(35(42)43)20-32(38-31)30-18-24(14-16-37-30)33-21-28(22-44-33)39(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;/h1-5,7-9,11-22H,(H,40,41)(H,42,43);7-12,23-24H,2-6H2,1H3;;/q;2*-1;+2/b12-11+;15-12-,24-17-;;.

What are the key properties of 2-[4-[(E)-2-carboxyethenyl]-2-pyridinyl]-6-[4-[4-(N-cyclohexa-1,3-dien-5-yn-1-ylanilino)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-[(E)-2-carboxyethenyl]-2-pyridinyl]-6-[4-[4-(N-cyclohexa-1,3-dien-5-yn-1-ylanilino)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 1118.20 g/mol, XLogP of 14.90, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-carboxyethenyl]-2-pyridinyl]-6-[4-[4-(N-cyclohexa-1,3-dien-5-yn-1-ylanilino)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 145054928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).