2-[4-carboxy-6-[4-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]-2-pyridinyl]-2-pyridinyl]quinoline-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate

C58H48F3N9O4RuS2 — CID 145055038

About 2-[4-carboxy-6-[4-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]-2-pyridinyl]-2-pyridinyl]quinoline-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-6-[4-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]-2-pyridinyl]-2-pyridinyl]quinoline-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 145055038) has the molecular formula C58H48F3N9O4RuS2 and a molecular weight of 1157.28 g/mol. Its IUPAC name is 2-[4-carboxy-6-[4-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]-2-pyridinyl]-2-pyridinyl]quinoline-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-6-[4-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]-2-pyridinyl]-2-pyridinyl]quinoline-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: 145055038
• Molecular Formula: C58H48F3N9O4RuS2
• Molecular Weight: 1157.28 g/mol
• Exact Mass: 1157.23
• IUPAC Name: 2-[4-carboxy-6-[4-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]-2-pyridinyl]-2-pyridinyl]quinoline-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: Cn1c(-c2ccnc(-c3cc(C(=O)O)cc(-c4cc(C(=O)O)c5ccccc5n4)n3)c2)ccc1N(c1ccccc1)c1ccccc1.[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2CCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C38H27N5O4.C19H21F3N3S.CNS.Ru/c1-42-35(16-17-36(42)43(26-10-4-2-5-11-26)27-12-6-3-7-13-27)24-18-19-39-31(20-24)32-21-25(37(44)45)22-33(41-32)34-23-29(38(46)47)28-14-8-9-15-30(28)40-34;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;/h2-23H,1H3,(H,44,45)(H,46,47);7-12,23-24H,2-6H2,1H3;;/q;2*-1;+2/b;15-12-,24-17-
• InChIKey: BJAAWHNXSCPLQP-NQAHWAGXSA-N
• XLogP: 15.79
• TPSA: 204.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.28
LogP ≤ 5	15.79
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-6-[4-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]-2-pyridinyl]-2-pyridinyl]quinoline-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-6-[4-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]-2-pyridinyl]-2-pyridinyl]quinoline-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 145055038) is 2-[4-carboxy-6-[4-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]-2-pyridinyl]-2-pyridinyl]quinoline-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-6-[4-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]-2-pyridinyl]-2-pyridinyl]quinoline-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-6-[4-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]-2-pyridinyl]-2-pyridinyl]quinoline-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 Cn1c(-c2ccnc(-c3cc(C(=O)O)cc(-c4cc(C(=O)O)c5ccccc5n4)n3)c2)ccc1N(c1ccccc1)c1ccccc1.[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-6-[4-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]-2-pyridinyl]-2-pyridinyl]quinoline-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 BJAAWHNXSCPLQP-NQAHWAGXSA-N. The full InChI is InChI=1S/C38H27N5O4.C19H21F3N3S.CNS.Ru/c1-42-35(16-17-36(42)43(26-10-4-2-5-11-26)27-12-6-3-7-13-27)24-18-19-39-31(20-24)32-21-25(37(44)45)22-33(41-32)34-23-29(38(46)47)28-14-8-9-15-30(28)40-34;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;/h2-23H,1H3,(H,44,45)(H,46,47);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-6-[4-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]-2-pyridinyl]-2-pyridinyl]quinoline-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-6-[4-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]-2-pyridinyl]-2-pyridinyl]quinoline-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 1157.28 g/mol, XLogP of 15.79, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-carboxy-6-[4-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]-2-pyridinyl]-2-pyridinyl]quinoline-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 145055038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).