2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;thiocyanate

C39H26F3N7O7RuS2 — CID 145155816

IUPAC2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-pyridinyl]but-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-])c1ccc(-c2ccc(-c3ccc(OC)cc3)s2)cn1)C(F)(F)F.[Ru+2]
InChIInChI=1S/C20H15F3N3OS.C18H11N3O6.CHNS.Ru/c1-27-14-5-2-12(3-6-14)17-8-9-18(28-17)13-4-7-16(26-11-13)15(24)10-19(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;/h2-11,24-25H,1H3;1-8H,(H,22,23)(H,24,25)(H,26,27);3H;/q-1;;;+2/p-1/b15-10-,25-19-;;;
InChIKeyJITDXLOHIIKDMH-QIDKNAITSA-M
MW926.88 g/mol
LogP8.77
Rot. Bonds10

About 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;thiocyanate

2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;thiocyanate (PubChem CID 145155816) has the molecular formula C39H26F3N7O7RuS2 and a molecular weight of 926.88 g/mol. Its IUPAC name is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-pyridinyl]but-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-3-imino-1-[5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;thiocyanate
PubChem CID145155816
Molecular FormulaC39H26F3N7O7RuS2
Molecular Weight926.88 g/mol
Exact Mass927.03
IUPAC Name2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-pyridinyl]but-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-])c1ccc(-c2ccc(-c3ccc(OC)cc3)s2)cn1)C(F)(F)F.[Ru+2]
InChIInChI=1S/C20H15F3N3OS.C18H11N3O6.CHNS.Ru/c1-27-14-5-2-12(3-6-14)17-8-9-18(28-17)13-4-7-16(26-11-13)15(24)10-19(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;/h2-11,24-25H,1H3;1-8H,(H,22,23)(H,24,25)(H,26,27);3H;/q-1;;;+2/p-1/b15-10-,25-19-;;;
InChIKeyJITDXLOHIIKDMH-QIDKNAITSA-M
XLogP8.77
TPSA244.13 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.88
LogP ≤ 58.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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(thiocyanato)(2,2'-bipyridyl-4,4'-dicarboxylic acid)(4,4'-bis(phexyloxystyryl)-2,2'-bipyridine)ruthenium(II)
CID 155905579
[Ru(L2-x)(TerpyCOOH)]NO3
CID 119057290
[Ru(L2-p)(TerpyCOOH)]NO3
CID 119057291
2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;N,N-bis(4-methoxyphenyl)-4-[5-[2-pyridin-2-yl-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]thiophen-2-yl]aniline;ruthenium(2+);nitrate
CID 129892845
4-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-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 140648732
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
[(E)-2-[2-[6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-(4-formyloxyphenyl)-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687235
[2-[2-formyloxy-7-(4-formyloxy-2-pyridinyl)thieno[2,3-c]pyridin-5-yl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687257
[2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687294
[2,6-bis[4-[(E)-2-formyloxybut-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687314
[(E)-[3-[2-[4-formyloxy-6-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]cyclohex-2-en-1-ylidene]methyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687351

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-3-imino-1-[5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-pyridinyl]but-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-3-imino-1-[5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;thiocyanate (CID 145155816) is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-pyridinyl]but-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-3-imino-1-[5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-pyridinyl]but-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-3-imino-1-[5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-pyridinyl]but-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-])c1ccc(-c2ccc(-c3ccc(OC)cc3)s2)cn1)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-3-imino-1-[5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;thiocyanate?
The InChIKey is JITDXLOHIIKDMH-QIDKNAITSA-M. The full InChI is InChI=1S/C20H15F3N3OS.C18H11N3O6.CHNS.Ru/c1-27-14-5-2-12(3-6-14)17-8-9-18(28-17)13-4-7-16(26-11-13)15(24)10-19(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;/h2-11,24-25H,1H3;1-8H,(H,22,23)(H,24,25)(H,26,27);3H;/q-1;;;+2/p-1/b15-10-,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-3-imino-1-[5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;thiocyanate?
2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;thiocyanate has a molecular weight of 926.88 g/mol, XLogP of 8.77, 10 rotatable bonds, 4 hydrogen bond donors, and 12 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-3-imino-1-[5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;thiocyanate is sourced from PubChem (CID 145155816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).