2-(4-carboxy-2-pyridinyl)-6-[4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]pyridine-4-carboxylic acid;[(Z)-1-[4-(3,3-dimethyl-2H-thiophen-2-yl)-2-pyridinyl]-4,4,4-trifluoro-3-(methylamino)but-1-enyl]azanide;ruthenium(2+);isothiocyanate

C52H43F3N8O4RuS2 — CID 145054947

IUPAC2-(4-carboxy-2-pyridinyl)-6-[4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]pyridine-4-carboxylic acid;[(Z)-1-[4-(3,3-dimethyl-2H-thiophen-2-yl)-2-pyridinyl]-4,4,4-trifluoro-3-(methylamino)but-1-enyl]azanide;ruthenium(2+);isothiocyanate
SMILESCNC(/C=C(\[NH-])c1cc(C2SC=CC2(C)C)ccn1)C(F)(F)F.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccn3)n2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C35H24N4O4.C16H19F3N3S.CNS.Ru/c40-34(41)25-16-18-37-31(20-25)33-22-26(35(42)43)21-32(38-33)30-19-24(15-17-36-30)23-11-13-29(14-12-23)39(27-7-3-1-4-8-27)28-9-5-2-6-10-28;1-15(2)5-7-23-14(15)10-4-6-22-12(8-10)11(20)9-13(21-3)16(17,18)19;2-1-3;/h1-22H,(H,40,41)(H,42,43);4-9,13-14,20-21H,1-3H3;;/q;2*-1;+2/b;11-9-;;
InChIKeyAYCLQHKQIRMIEF-TXDDRSRISA-N
MW1066.17 g/mol
LogP13.35
Rot. Bonds12

About 2-(4-carboxy-2-pyridinyl)-6-[4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]pyridine-4-carboxylic acid;[(Z)-1-[4-(3,3-dimethyl-2H-thiophen-2-yl)-2-pyridinyl]-4,4,4-trifluoro-3-(methylamino)but-1-enyl]azanide;ruthenium(2+);isothiocyanate

2-(4-carboxy-2-pyridinyl)-6-[4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]pyridine-4-carboxylic acid;[(Z)-1-[4-(3,3-dimethyl-2H-thiophen-2-yl)-2-pyridinyl]-4,4,4-trifluoro-3-(methylamino)but-1-enyl]azanide;ruthenium(2+);isothiocyanate (PubChem CID 145054947) has the molecular formula C52H43F3N8O4RuS2 and a molecular weight of 1066.17 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]pyridine-4-carboxylic acid;[(Z)-1-[4-(3,3-dimethyl-2H-thiophen-2-yl)-2-pyridinyl]-4,4,4-trifluoro-3-(methylamino)but-1-enyl]azanide;ruthenium(2+);isothiocyanate.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)-6-[4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]pyridine-4-carboxylic acid;[(Z)-1-[4-(3,3-dimethyl-2H-thiophen-2-yl)-2-pyridinyl]-4,4,4-trifluoro-3-(methylamino)but-1-enyl]azanide;ruthenium(2+);isothiocyanate
PubChem CID145054947
Molecular FormulaC52H43F3N8O4RuS2
Molecular Weight1066.17 g/mol
Exact Mass1066.18
IUPAC Name2-(4-carboxy-2-pyridinyl)-6-[4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]pyridine-4-carboxylic acid;[(Z)-1-[4-(3,3-dimethyl-2H-thiophen-2-yl)-2-pyridinyl]-4,4,4-trifluoro-3-(methylamino)but-1-enyl]azanide;ruthenium(2+);isothiocyanate
SMILESCNC(/C=C(\[NH-])c1cc(C2SC=CC2(C)C)ccn1)C(F)(F)F.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccn3)n2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C35H24N4O4.C16H19F3N3S.CNS.Ru/c40-34(41)25-16-18-37-31(20-25)33-22-26(35(42)43)21-32(38-33)30-19-24(15-17-36-30)23-11-13-29(14-12-23)39(27-7-3-1-4-8-27)28-9-5-2-6-10-28;1-15(2)5-7-23-14(15)10-4-6-22-12(8-10)11(20)9-13(21-3)16(17,18)19;2-1-3;/h1-22H,(H,40,41)(H,42,43);4-9,13-14,20-21H,1-3H3;;/q;2*-1;+2/b;11-9-;;
InChIKeyAYCLQHKQIRMIEF-TXDDRSRISA-N
XLogP13.35
TPSA187.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001066.17
LogP ≤ 513.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(4-carboxy-2-pyridinyl)-6-[4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]pyridine-4-carboxylic acid;[(Z)-1-[4-(3,3-dimethyl-2H-thiophen-2-yl)-2-pyridinyl]-4,4,4-trifluoro-3-(methylamino)but-1-enyl]azanide;ruthenium(2+);isothiocyanate with MolForge

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Related Compounds

2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-methyl-3-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-pyridin-2-ylpyridine;ruthenium(1+)
CID 58510481
4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-id-3-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648750
2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hept-1-ynylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 144724030
2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(5-hept-1-ynylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;thiocyanate
CID 144724042
2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
CID 144731125
2,6-bis(4-carboxy-2-pyridinyl)-2H-pyridin-1-ide-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
CID 144731172
2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-naphthalen-2-ylethenyl]-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 144975782
2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylsulfanyl-2,3-dihydrothiophen-2-yl)-2-pyridinyl]-3-iminobut-1-en-1-amine;isothiocyanate
CID 144975787
[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[2-(4-chloro-N-(4-chlorophenyl)anilino)-2,3-dihydrothiophen-5-yl]-2-pyridinyl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate
CID 144994614
[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)pyrrol-1-id-2-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[7,7-dimethyl-10-(N-phenylanilino)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-trien-4-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate
CID 144994650
[(Z)-1-[5-(4-tert-butylphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 144994690
[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[4-(N-phenylanilino)phenyl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 145054868

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]pyridine-4-carboxylic acid;[(Z)-1-[4-(3,3-dimethyl-2H-thiophen-2-yl)-2-pyridinyl]-4,4,4-trifluoro-3-(methylamino)but-1-enyl]azanide;ruthenium(2+);isothiocyanate?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]pyridine-4-carboxylic acid;[(Z)-1-[4-(3,3-dimethyl-2H-thiophen-2-yl)-2-pyridinyl]-4,4,4-trifluoro-3-(methylamino)but-1-enyl]azanide;ruthenium(2+);isothiocyanate (CID 145054947) is 2-(4-carboxy-2-pyridinyl)-6-[4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]pyridine-4-carboxylic acid;[(Z)-1-[4-(3,3-dimethyl-2H-thiophen-2-yl)-2-pyridinyl]-4,4,4-trifluoro-3-(methylamino)but-1-enyl]azanide;ruthenium(2+);isothiocyanate.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]pyridine-4-carboxylic acid;[(Z)-1-[4-(3,3-dimethyl-2H-thiophen-2-yl)-2-pyridinyl]-4,4,4-trifluoro-3-(methylamino)but-1-enyl]azanide;ruthenium(2+);isothiocyanate?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]pyridine-4-carboxylic acid;[(Z)-1-[4-(3,3-dimethyl-2H-thiophen-2-yl)-2-pyridinyl]-4,4,4-trifluoro-3-(methylamino)but-1-enyl]azanide;ruthenium(2+);isothiocyanate is CNC(/C=C(\[NH-])c1cc(C2SC=CC2(C)C)ccn1)C(F)(F)F.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccn3)n2)c1.[N-]=C=S.[Ru+2].
What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]pyridine-4-carboxylic acid;[(Z)-1-[4-(3,3-dimethyl-2H-thiophen-2-yl)-2-pyridinyl]-4,4,4-trifluoro-3-(methylamino)but-1-enyl]azanide;ruthenium(2+);isothiocyanate?
The InChIKey is AYCLQHKQIRMIEF-TXDDRSRISA-N. The full InChI is InChI=1S/C35H24N4O4.C16H19F3N3S.CNS.Ru/c40-34(41)25-16-18-37-31(20-25)33-22-26(35(42)43)21-32(38-33)30-19-24(15-17-36-30)23-11-13-29(14-12-23)39(27-7-3-1-4-8-27)28-9-5-2-6-10-28;1-15(2)5-7-23-14(15)10-4-6-22-12(8-10)11(20)9-13(21-3)16(17,18)19;2-1-3;/h1-22H,(H,40,41)(H,42,43);4-9,13-14,20-21H,1-3H3;;/q;2*-1;+2/b;11-9-;;.
What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]pyridine-4-carboxylic acid;[(Z)-1-[4-(3,3-dimethyl-2H-thiophen-2-yl)-2-pyridinyl]-4,4,4-trifluoro-3-(methylamino)but-1-enyl]azanide;ruthenium(2+);isothiocyanate?
2-(4-carboxy-2-pyridinyl)-6-[4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]pyridine-4-carboxylic acid;[(Z)-1-[4-(3,3-dimethyl-2H-thiophen-2-yl)-2-pyridinyl]-4,4,4-trifluoro-3-(methylamino)but-1-enyl]azanide;ruthenium(2+);isothiocyanate has a molecular weight of 1066.17 g/mol, XLogP of 13.35, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2-pyridinyl)-6-[4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]pyridine-4-carboxylic acid;[(Z)-1-[4-(3,3-dimethyl-2H-thiophen-2-yl)-2-pyridinyl]-4,4,4-trifluoro-3-(methylamino)but-1-enyl]azanide;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 145054947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).