2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

C33H20F3N7O6RuS2 — CID 145051354

IUPAC2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
SMILESCc1ccc(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C18H11N3O6.C14H9F3N3S.CNS.Ru/c22-16(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;1-8-2-3-12(21-8)9-4-5-18-10(6-9)11-7-13(20-19-11)14(15,16)17;2-1-3;/h1-8H,(H,22,23)(H,24,25)(H,26,27);2-7H,1H3;;/q;2*-1;+2
InChIKeyMEPOBQLBODZGRM-UHFFFAOYSA-N
MW832.76 g/mol
LogP7.11
Rot. Bonds7

About 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 145051354) has the molecular formula C33H20F3N7O6RuS2 and a molecular weight of 832.76 g/mol. Its IUPAC name is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

Compound Name2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
PubChem CID145051354
Molecular FormulaC33H20F3N7O6RuS2
Molecular Weight832.76 g/mol
Exact Mass832.99
IUPAC Name2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
SMILESCc1ccc(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C18H11N3O6.C14H9F3N3S.CNS.Ru/c22-16(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;1-8-2-3-12(21-8)9-4-5-18-10(6-9)11-7-13(20-19-11)14(15,16)17;2-1-3;/h1-8H,(H,22,23)(H,24,25)(H,26,27);2-7H,1H3;;/q;2*-1;+2
InChIKeyMEPOBQLBODZGRM-UHFFFAOYSA-N
XLogP7.11
TPSA212.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.76
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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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
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-pyridin-2-ylpyridine;ruthenium(1+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 58510475
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-[(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
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

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
The IUPAC name of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 145051354) is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.
What is the SMILES notation for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
The canonical SMILES for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is Cc1ccc(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[Ru+2].
What is the InChIKey of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
The InChIKey is MEPOBQLBODZGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O6.C14H9F3N3S.CNS.Ru/c22-16(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;1-8-2-3-12(21-8)9-4-5-18-10(6-9)11-7-13(20-19-11)14(15,16)17;2-1-3;/h1-8H,(H,22,23)(H,24,25)(H,26,27);2-7H,1H3;;/q;2*-1;+2.
What are the key properties of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 832.76 g/mol, XLogP of 7.11, 7 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;4-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 145051354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).