2-(4-carboxy-2-pyridinyl)-6-[6-(N-phenylanilino)-4H-pyrimidin-3-id-4-yl]pyridine-4-carboxylic acid;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate

C48H42F3N9O4RuS2 — CID 145055246

About 2-(4-carboxy-2-pyridinyl)-6-[6-(N-phenylanilino)-4H-pyrimidin-3-id-4-yl]pyridine-4-carboxylic acid;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate

2-(4-carboxy-2-pyridinyl)-6-[6-(N-phenylanilino)-4H-pyrimidin-3-id-4-yl]pyridine-4-carboxylic acid;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate (PubChem CID 145055246) has the molecular formula C48H42F3N9O4RuS2 and a molecular weight of 1031.12 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[6-(N-phenylanilino)-4H-pyrimidin-3-id-4-yl]pyridine-4-carboxylic acid;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate.

Molecular Properties

• Compound Name: 2-(4-carboxy-2-pyridinyl)-6-[6-(N-phenylanilino)-4H-pyrimidin-3-id-4-yl]pyridine-4-carboxylic acid;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate
• PubChem CID: 145055246
• Molecular Formula: C48H42F3N9O4RuS2
• Molecular Weight: 1031.12 g/mol
• Exact Mass: 1031.18
• IUPAC Name: 2-(4-carboxy-2-pyridinyl)-6-[6-(N-phenylanilino)-4H-pyrimidin-3-id-4-yl]pyridine-4-carboxylic acid;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate
• SMILES: O=C(O)c1ccnc(-c2cc(C(=O)O)cc(C3C=C(N(c4ccccc4)c4ccccc4)N=C[N-]3)n2)c1.[H]/N=C(/C=C(\[NH-])C1=CC(c2sccc2CCCCCC)=CC[N-]1)C(F)(F)F.[N-]=C=S.[Ru+4]
• InChI: InChI=1S/C28H21N5O4.C19H22F3N3S.CNS.Ru/c34-27(35)18-11-12-29-22(13-18)24-14-19(28(36)37)15-25(32-24)23-16-26(31-17-30-23)33(20-7-3-1-4-8-20)21-9-5-2-6-10-21;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;/h1-17,23H,(H3,30,31,34,35,36,37);7-8,10-12,23-24H,2-6,9H2,1H3;;/q;-2;-1;+4/p-1/b;15-12-,24-17-
• InChIKey: MUNIAQJSDAXEHV-NQAHWAGXSA-M
• XLogP: 13.38
• TPSA: 214.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.12
LogP ≤ 5	13.38
H-Bond Donors ≤ 5	3
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[6-(N-phenylanilino)-4H-pyrimidin-3-id-4-yl]pyridine-4-carboxylic acid;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate?

The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[6-(N-phenylanilino)-4H-pyrimidin-3-id-4-yl]pyridine-4-carboxylic acid;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate (CID 145055246) is 2-(4-carboxy-2-pyridinyl)-6-[6-(N-phenylanilino)-4H-pyrimidin-3-id-4-yl]pyridine-4-carboxylic acid;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate.

What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[6-(N-phenylanilino)-4H-pyrimidin-3-id-4-yl]pyridine-4-carboxylic acid;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate?

The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[6-(N-phenylanilino)-4H-pyrimidin-3-id-4-yl]pyridine-4-carboxylic acid;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate is O=C(O)c1ccnc(-c2cc(C(=O)O)cc(C3C=C(N(c4ccccc4)c4ccccc4)N=C[N-]3)n2)c1.[H]/N=C(/C=C(\[NH-])C1=CC(c2sccc2CCCCCC)=CC[N-]1)C(F)(F)F.[N-]=C=S.[Ru+4].

What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[6-(N-phenylanilino)-4H-pyrimidin-3-id-4-yl]pyridine-4-carboxylic acid;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate?

The InChIKey is MUNIAQJSDAXEHV-NQAHWAGXSA-M. The full InChI is InChI=1S/C28H21N5O4.C19H22F3N3S.CNS.Ru/c34-27(35)18-11-12-29-22(13-18)24-14-19(28(36)37)15-25(32-24)23-16-26(31-17-30-23)33(20-7-3-1-4-8-20)21-9-5-2-6-10-21;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;/h1-17,23H,(H3,30,31,34,35,36,37);7-8,10-12,23-24H,2-6,9H2,1H3;;/q;-2;-1;+4/p-1/b;15-12-,24-17-;;.

What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[6-(N-phenylanilino)-4H-pyrimidin-3-id-4-yl]pyridine-4-carboxylic acid;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate?

2-(4-carboxy-2-pyridinyl)-6-[6-(N-phenylanilino)-4H-pyrimidin-3-id-4-yl]pyridine-4-carboxylic acid;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate has a molecular weight of 1031.12 g/mol, XLogP of 13.38, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-carboxy-2-pyridinyl)-6-[6-(N-phenylanilino)-4H-pyrimidin-3-id-4-yl]pyridine-4-carboxylic acid;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 145055246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).