2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(3,6-ditert-butylcarbazol-9-yl)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;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

C61H62F3N8O5RuS2- — CID 145054958

IUPAC2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(3,6-ditert-butylcarbazol-9-yl)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;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
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(C2=CC(c3cc(C(=O)O)cc(C4=CC(C(=O)O)=CC[N-]4)n3)[N-]C=C2)o1.[H]/N=C(/C=C(\[NH-])C1=CC(C2=C(CCCCCC)CCS2)=CC[N-]1)C(F)(F)F.[N-]=C=S.[Ru+4]
InChIInChI=1S/C41H38N4O5.C19H24F3N3S.CNS.Ru/c1-40(2,3)26-7-9-34-28(21-26)29-22-27(41(4,5)6)8-10-35(29)45(34)37-12-11-36(50-37)23-13-15-42-30(17-23)32-19-25(39(48)49)20-33(44-32)31-18-24(38(46)47)14-16-43-31;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;/h7-15,17-22,30H,16H2,1-6H3,(H,46,47)(H,48,49);7,11-12,23-24H,2-6,8-10H2,1H3;;/q2*-2;-1;+4/b;15-12-,24-17-;;
InChIKeyDSYLIJUCBPYEAE-NQAHWAGXSA-N
MW1209.42 g/mol
LogP17.55
Rot. Bonds14

About 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(3,6-ditert-butylcarbazol-9-yl)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;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

2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(3,6-ditert-butylcarbazol-9-yl)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;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 (PubChem CID 145054958) has the molecular formula C61H62F3N8O5RuS2- and a molecular weight of 1209.42 g/mol. Its IUPAC name is 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(3,6-ditert-butylcarbazol-9-yl)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;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.

Molecular Properties

Compound Name2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(3,6-ditert-butylcarbazol-9-yl)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;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
PubChem CID145054958
Molecular FormulaC61H62F3N8O5RuS2-
Molecular Weight1209.42 g/mol
Exact Mass1209.33
IUPAC Name2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(3,6-ditert-butylcarbazol-9-yl)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;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
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(C2=CC(c3cc(C(=O)O)cc(C4=CC(C(=O)O)=CC[N-]4)n3)[N-]C=C2)o1.[H]/N=C(/C=C(\[NH-])C1=CC(C2=C(CCCCCC)CCS2)=CC[N-]1)C(F)(F)F.[N-]=C=S.[Ru+4]
InChIInChI=1S/C41H38N4O5.C19H24F3N3S.CNS.Ru/c1-40(2,3)26-7-9-34-28(21-26)29-22-27(41(4,5)6)8-10-35(29)45(34)37-12-11-36(50-37)23-13-15-42-30(17-23)32-19-25(39(48)49)20-33(44-32)31-18-24(38(46)47)14-16-43-31;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;/h7-15,17-22,30H,16H2,1-6H3,(H,46,47)(H,48,49);7,11-12,23-24H,2-6,8-10H2,1H3;;/q2*-2;-1;+4/b;15-12-,24-17-;;
InChIKeyDSYLIJUCBPYEAE-NQAHWAGXSA-N
XLogP17.55
TPSA217.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001209.42
LogP ≤ 517.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

Analyze 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(3,6-ditert-butylcarbazol-9-yl)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;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 with MolForge

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Related Compounds

2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(N-phenylanilino)furan-3-yl]-2H-pyridin-1-id-2-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 145054864
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-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
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-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
2-(4-carboxy-2-pyridinyl)-6-[4-[5-(4-phenyl-N-(4-phenylphenyl)anilino)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 145055053
6-(2,3,4,5,6-Pentafluorophenyl)-3-[6-(2,3,4,5,6-pentafluorophenyl)-9-(5-phenylfuran-2-yl)pyrido[3,4-b]indol-3-yl]-9-(5-phenylfuran-2-yl)pyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
CID 140711379
2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;2-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-4-(3-hexylthiophen-2-yl)pyridine;ruthenium(2+);isothiocyanate
CID 145054906
2-(4-Carboxy-1,2-dihydropyridin-6-yl)-6-[4-[5-(3,6-ditert-butylcarbazol-9-yl)furan-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid
CID 145054959

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(3,6-ditert-butylcarbazol-9-yl)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;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?
The IUPAC name of 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(3,6-ditert-butylcarbazol-9-yl)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;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 145054958) is 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(3,6-ditert-butylcarbazol-9-yl)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;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.
What is the SMILES notation for 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(3,6-ditert-butylcarbazol-9-yl)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;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?
The canonical SMILES for 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(3,6-ditert-butylcarbazol-9-yl)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;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 is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(C2=CC(c3cc(C(=O)O)cc(C4=CC(C(=O)O)=CC[N-]4)n3)[N-]C=C2)o1.[H]/N=C(/C=C(\[NH-])C1=CC(C2=C(CCCCCC)CCS2)=CC[N-]1)C(F)(F)F.[N-]=C=S.[Ru+4].
What is the InChIKey of 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(3,6-ditert-butylcarbazol-9-yl)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;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?
The InChIKey is DSYLIJUCBPYEAE-NQAHWAGXSA-N. The full InChI is InChI=1S/C41H38N4O5.C19H24F3N3S.CNS.Ru/c1-40(2,3)26-7-9-34-28(21-26)29-22-27(41(4,5)6)8-10-35(29)45(34)37-12-11-36(50-37)23-13-15-42-30(17-23)32-19-25(39(48)49)20-33(44-32)31-18-24(38(46)47)14-16-43-31;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;/h7-15,17-22,30H,16H2,1-6H3,(H,46,47)(H,48,49);7,11-12,23-24H,2-6,8-10H2,1H3;;/q2*-2;-1;+4/b;15-12-,24-17-;;.
What are the key properties of 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(3,6-ditert-butylcarbazol-9-yl)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;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?
2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(3,6-ditert-butylcarbazol-9-yl)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;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 has a molecular weight of 1209.42 g/mol, XLogP of 17.55, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(3,6-ditert-butylcarbazol-9-yl)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;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 is sourced from PubChem (CID 145054958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).