2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-(6-methylcyclohexa-1,2,3-trien-1-yl)anilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-(4-phenyl-2H-pyridin-1-id-6-yl)but-1-enyl]azanide;isothiocyanate

C51H40F3N8O5RuS — CID 145054973

IUPAC2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-(6-methylcyclohexa-1,2,3-trien-1-yl)anilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-(4-phenyl-2H-pyridin-1-id-6-yl)but-1-enyl]azanide;isothiocyanate
SMILESCC1CC=C=C=C1N(c1ccccc1)c1ccc(-c2ccnc(-c3cc(C(=O)O)cc(-c4cc(C(=O)O)ccn4)n3)c2)o1.CNC(/C=C(\[NH-])C1=CC(c2ccccc2)=CC[N-]1)C(F)(F)F.[N-]=C=S.[Ru+3]
InChIInChI=1S/C34H24N4O5.C16H16F3N3.CNS.Ru/c1-21-7-5-6-10-30(21)38(25-8-3-2-4-9-25)32-12-11-31(43-32)22-13-15-35-26(17-22)28-19-24(34(41)42)20-29(37-28)27-18-23(33(39)40)14-16-36-27;1-21-15(16(17,18)19)10-13(20)14-9-12(7-8-22-14)11-5-3-2-4-6-11;2-1-3;/h2-5,8-9,11-21H,7H2,1H3,(H,39,40)(H,41,42);2-7,9-10,15,20-21H,8H2,1H3;;/q;-2;-1;+3/b;13-10-;;
InChIKeyBHZSBGFYLDWJAW-WLDBZSIWSA-N
MW1035.06 g/mol
LogP12.32
Rot. Bonds12

About 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-(6-methylcyclohexa-1,2,3-trien-1-yl)anilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-(4-phenyl-2H-pyridin-1-id-6-yl)but-1-enyl]azanide;isothiocyanate

2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-(6-methylcyclohexa-1,2,3-trien-1-yl)anilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-(4-phenyl-2H-pyridin-1-id-6-yl)but-1-enyl]azanide;isothiocyanate (PubChem CID 145054973) has the molecular formula C51H40F3N8O5RuS and a molecular weight of 1035.06 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-(6-methylcyclohexa-1,2,3-trien-1-yl)anilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-(4-phenyl-2H-pyridin-1-id-6-yl)but-1-enyl]azanide;isothiocyanate.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-(6-methylcyclohexa-1,2,3-trien-1-yl)anilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-(4-phenyl-2H-pyridin-1-id-6-yl)but-1-enyl]azanide;isothiocyanate
PubChem CID145054973
Molecular FormulaC51H40F3N8O5RuS
Molecular Weight1035.06 g/mol
Exact Mass1035.18
IUPAC Name2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-(6-methylcyclohexa-1,2,3-trien-1-yl)anilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-(4-phenyl-2H-pyridin-1-id-6-yl)but-1-enyl]azanide;isothiocyanate
SMILESCC1CC=C=C=C1N(c1ccccc1)c1ccc(-c2ccnc(-c3cc(C(=O)O)cc(-c4cc(C(=O)O)ccn4)n3)c2)o1.CNC(/C=C(\[NH-])C1=CC(c2ccccc2)=CC[N-]1)C(F)(F)F.[N-]=C=S.[Ru+3]
InChIInChI=1S/C34H24N4O5.C16H16F3N3.CNS.Ru/c1-21-7-5-6-10-30(21)38(25-8-3-2-4-9-25)32-12-11-31(43-32)22-13-15-35-26(17-22)28-19-24(34(41)42)20-29(37-28)27-18-23(33(39)40)14-16-36-27;1-21-15(16(17,18)19)10-13(20)14-9-12(7-8-22-14)11-5-3-2-4-6-11;2-1-3;/h2-5,8-9,11-21H,7H2,1H3,(H,39,40)(H,41,42);2-7,9-10,15,20-21H,8H2,1H3;;/q;-2;-1;+3/b;13-10-;;
InChIKeyBHZSBGFYLDWJAW-WLDBZSIWSA-N
XLogP12.32
TPSA201.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.06
LogP ≤ 512.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[5-(N-(6-methylcyclohexa-1,2,3-trien-1-yl)anilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-(4-phenyl-2H-pyridin-1-id-6-yl)but-1-enyl]azanide;isothiocyanate with MolForge

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Related Compounds

4-[(E)-2-(5-hexylfuran-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648715
[(Z)-1-[4-[bis(1-benzofuran-2-yl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
CID 140701131
2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;[(Z)-1-[4-(3,5-dihexylthiophen-2-yl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;ruthenium(2+);isothiocyanate
CID 145054876
2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-(6-methylcyclohexa-1,3-dien-1-yl)anilino)furan-2-yl]-5-(trifluoromethyl)-2-pyridinyl]pyridine-4-carboxylic acid
CID 145054897
2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-(methylamino)but-1-enyl]azanide;isothiocyanate
CID 145054919
2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 145054933
6-(4-carboxy-3,4-dihydropyridin-6-yl)-4-methyl-2-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]-3H-pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octoxy-2-pyridinyl)but-1-enyl]azanide;isothiocyanate
CID 145054944
2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octylsulfanyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate
CID 145054955
2-(4-carboxypyridin-2-yl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-6-(trifluoromethyl)pyridin-2-yl]pyridine-4-carboxylic acid
CID 145054963
[(Z)-1-[6-[(Z)-3-amino-1-azanidyl-4,4,4-trifluorobut-1-enyl]-4-(2-methoxy-6-octoxyphenyl)-2-pyridinyl]-3-azanidyl-4,4,4-trifluorobut-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[5-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(3+)
CID 145054983
2-(4-carboxy-2-pyridinyl)-6-[4-[4-methyl-5-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);[(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 145054988
[(Z)-3-amino-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2-pyridinyl]but-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-[4-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 145055002

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-(6-methylcyclohexa-1,2,3-trien-1-yl)anilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-(4-phenyl-2H-pyridin-1-id-6-yl)but-1-enyl]azanide;isothiocyanate?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-(6-methylcyclohexa-1,2,3-trien-1-yl)anilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-(4-phenyl-2H-pyridin-1-id-6-yl)but-1-enyl]azanide;isothiocyanate (CID 145054973) is 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-(6-methylcyclohexa-1,2,3-trien-1-yl)anilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-(4-phenyl-2H-pyridin-1-id-6-yl)but-1-enyl]azanide;isothiocyanate.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-(6-methylcyclohexa-1,2,3-trien-1-yl)anilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-(4-phenyl-2H-pyridin-1-id-6-yl)but-1-enyl]azanide;isothiocyanate?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-(6-methylcyclohexa-1,2,3-trien-1-yl)anilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-(4-phenyl-2H-pyridin-1-id-6-yl)but-1-enyl]azanide;isothiocyanate is CC1CC=C=C=C1N(c1ccccc1)c1ccc(-c2ccnc(-c3cc(C(=O)O)cc(-c4cc(C(=O)O)ccn4)n3)c2)o1.CNC(/C=C(\[NH-])C1=CC(c2ccccc2)=CC[N-]1)C(F)(F)F.[N-]=C=S.[Ru+3].
What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-(6-methylcyclohexa-1,2,3-trien-1-yl)anilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-(4-phenyl-2H-pyridin-1-id-6-yl)but-1-enyl]azanide;isothiocyanate?
The InChIKey is BHZSBGFYLDWJAW-WLDBZSIWSA-N. The full InChI is InChI=1S/C34H24N4O5.C16H16F3N3.CNS.Ru/c1-21-7-5-6-10-30(21)38(25-8-3-2-4-9-25)32-12-11-31(43-32)22-13-15-35-26(17-22)28-19-24(34(41)42)20-29(37-28)27-18-23(33(39)40)14-16-36-27;1-21-15(16(17,18)19)10-13(20)14-9-12(7-8-22-14)11-5-3-2-4-6-11;2-1-3;/h2-5,8-9,11-21H,7H2,1H3,(H,39,40)(H,41,42);2-7,9-10,15,20-21H,8H2,1H3;;/q;-2;-1;+3/b;13-10-;;.
What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-(6-methylcyclohexa-1,2,3-trien-1-yl)anilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-(4-phenyl-2H-pyridin-1-id-6-yl)but-1-enyl]azanide;isothiocyanate?
2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-(6-methylcyclohexa-1,2,3-trien-1-yl)anilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-(4-phenyl-2H-pyridin-1-id-6-yl)but-1-enyl]azanide;isothiocyanate has a molecular weight of 1035.06 g/mol, XLogP of 12.32, 12 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-[4-[5-(N-(6-methylcyclohexa-1,2,3-trien-1-yl)anilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-(4-phenyl-2H-pyridin-1-id-6-yl)but-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 145054973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).