2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylthiophen-2-yl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;ruthenium(2+);thiocyanate

C39H31F3N6O6RuS2 — CID 145155836

IUPAC2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylthiophen-2-yl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;ruthenium(2+);thiocyanate
SMILESCCCCCCc1ccc(-c2ccc(-c3cc(C(F)(F)F)c[n-]3)nc2)s1.N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[Ru+2]
InChIInChI=1S/C20H20F3N2S.C18H11N3O6.CHNS.Ru/c1-2-3-4-5-6-16-8-10-19(26-16)14-7-9-17(24-12-14)18-11-15(13-25-18)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;/h7-13H,2-6H2,1H3;1-8H,(H,22,23)(H,24,25)(H,26,27);3H;/q-1;;;+2/p-1
InChIKeyGUFQCFQNSXTVLV-UHFFFAOYSA-M
MW901.91 g/mol
LogP8.89
Rot. Bonds12

About 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylthiophen-2-yl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;ruthenium(2+);thiocyanate

2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylthiophen-2-yl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;ruthenium(2+);thiocyanate (PubChem CID 145155836) has the molecular formula C39H31F3N6O6RuS2 and a molecular weight of 901.91 g/mol. Its IUPAC name is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylthiophen-2-yl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;ruthenium(2+);thiocyanate.

Molecular Properties

Compound Name2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylthiophen-2-yl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;ruthenium(2+);thiocyanate
PubChem CID145155836
Molecular FormulaC39H31F3N6O6RuS2
Molecular Weight901.91 g/mol
Exact Mass902.07
IUPAC Name2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylthiophen-2-yl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;ruthenium(2+);thiocyanate
SMILESCCCCCCc1ccc(-c2ccc(-c3cc(C(F)(F)F)c[n-]3)nc2)s1.N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[Ru+2]
InChIInChI=1S/C20H20F3N2S.C18H11N3O6.CHNS.Ru/c1-2-3-4-5-6-16-8-10-19(26-16)14-7-9-17(24-12-14)18-11-15(13-25-18)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;/h7-13H,2-6H2,1H3;1-8H,(H,22,23)(H,24,25)(H,26,27);3H;/q-1;;;+2/p-1
InChIKeyGUFQCFQNSXTVLV-UHFFFAOYSA-M
XLogP8.89
TPSA201.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.91
LogP ≤ 58.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylthiophen-2-yl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;ruthenium(2+);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
Diethyl 6-[4,5-bis(ethoxycarbonyl)-2-pyridinyl]pyridine-3,4-dicarboxylate;hexane;bis(4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);ruthenium(2+)
CID 139142022
Ruthenium(II)
CID 166593992
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;chlororuthenium(1+);2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57937090
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 57937094
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-(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

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylthiophen-2-yl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;ruthenium(2+);thiocyanate?
The IUPAC name of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylthiophen-2-yl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;ruthenium(2+);thiocyanate (CID 145155836) is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylthiophen-2-yl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;ruthenium(2+);thiocyanate.
What is the SMILES notation for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylthiophen-2-yl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;ruthenium(2+);thiocyanate?
The canonical SMILES for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylthiophen-2-yl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;ruthenium(2+);thiocyanate is CCCCCCc1ccc(-c2ccc(-c3cc(C(F)(F)F)c[n-]3)nc2)s1.N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[Ru+2].
What is the InChIKey of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylthiophen-2-yl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;ruthenium(2+);thiocyanate?
The InChIKey is GUFQCFQNSXTVLV-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20F3N2S.C18H11N3O6.CHNS.Ru/c1-2-3-4-5-6-16-8-10-19(26-16)14-7-9-17(24-12-14)18-11-15(13-25-18)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;/h7-13H,2-6H2,1H3;1-8H,(H,22,23)(H,24,25)(H,26,27);3H;/q-1;;;+2/p-1.
What are the key properties of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylthiophen-2-yl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;ruthenium(2+);thiocyanate?
2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylthiophen-2-yl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;ruthenium(2+);thiocyanate has a molecular weight of 901.91 g/mol, XLogP of 8.89, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylthiophen-2-yl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;ruthenium(2+);thiocyanate is sourced from PubChem (CID 145155836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).