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

C39H30F3N7O6RuS2 — CID 144724042

IUPAC2,6-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
SMILESN#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(-c2ccc(C#CCCCCC)s2)ccn1)C(F)(F)F.[Ru+2]
InChIInChI=1S/C20H19F3N3S.C18H11N3O6.CHNS.Ru/c1-2-3-4-5-6-7-15-8-9-18(27-15)14-10-11-26-17(12-14)16(24)13-19(25)20(21,22)23;22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;2-1-3;/h8-13,24-25H,2-5H2,1H3;1-8H,(H,22,23)(H,24,25)(H,26,27);3H;/q-1;;;+2/p-1/b16-13-,25-19-;;;
InChIKeyNFFPXEBWYOCGKI-CIVPIUFMSA-M
MW914.91 g/mol
LogP9.03
Rot. Bonds11

About 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

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 (PubChem CID 144724042) has the molecular formula C39H30F3N7O6RuS2 and a molecular weight of 914.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,6-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
PubChem CID144724042
Molecular FormulaC39H30F3N7O6RuS2
Molecular Weight914.91 g/mol
Exact Mass915.07
IUPAC Name2,6-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
SMILESN#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(-c2ccc(C#CCCCCC)s2)ccn1)C(F)(F)F.[Ru+2]
InChIInChI=1S/C20H19F3N3S.C18H11N3O6.CHNS.Ru/c1-2-3-4-5-6-7-15-8-9-18(27-15)14-10-11-26-17(12-14)16(24)13-19(25)20(21,22)23;22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;2-1-3;/h8-13,24-25H,2-5H2,1H3;1-8H,(H,22,23)(H,24,25)(H,26,27);3H;/q-1;;;+2/p-1/b16-13-,25-19-;;;
InChIKeyNFFPXEBWYOCGKI-CIVPIUFMSA-M
XLogP9.03
TPSA234.90 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.91
LogP ≤ 59.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

Cis-bis(isothiocyanato)(2,2 inverted exclamation marka-bipyridyl-4,4 inverted exclamation marka-dicarboxylato)(4,4 inverted exclamation marka-bis(5-hexylthiophen-2-yl)-2,2 inverted exclamation marka-bipyridyl)ruthenium(II)
CID 58489256
Cis-Bis(isothiocyanato)(2,2'-bipyridyl-4,4'-dicarboxylato)(4,4'-bis(5-(hexylthio)thiophen-2-yl)-2,2'-bipyridyl)ruthenium(II)
CID 155896514
Ruthenium(II)
CID 166593992
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
Bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate
CID 60017239
4-(10-Hexyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648699
4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;methyl 2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);isothiocyanate
CID 140648705
4-[(E)-2-(5-hexylthiophen-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 140648712
4-(5-Hept-1-ynylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648718
(2E,4E)-5-(5-hept-1-ynylthiophen-2-yl)-N-[1-[3-(trifluoromethyl)pyrazol-1-id-5-yl]ethenyl]penta-2,4-dien-1-imine;2-[6-[1-(prop-2-enylideneamino)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648722
4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;methyl 2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;osmium(2+);isothiocyanate
CID 140648737
N-hexyl-N-pentyl-5-[(E)-2-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]ethenyl]thiophen-2-amine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648738

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(-c2ccc(C#CCCCCC)s2)ccn1)C(F)(F)F.[Ru+2].
What is the InChIKey of 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?
The InChIKey is NFFPXEBWYOCGKI-CIVPIUFMSA-M. The full InChI is InChI=1S/C20H19F3N3S.C18H11N3O6.CHNS.Ru/c1-2-3-4-5-6-7-15-8-9-18(27-15)14-10-11-26-17(12-14)16(24)13-19(25)20(21,22)23;22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;2-1-3;/h8-13,24-25H,2-5H2,1H3;1-8H,(H,22,23)(H,24,25)(H,26,27);3H;/q-1;;;+2/p-1/b16-13-,25-19-;;;.
What are the key properties of 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?
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 has a molecular weight of 914.91 g/mol, XLogP of 9.03, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144724042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).