2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylthiophen-2-yl)-2-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);dithiocyanate

C44H44N6O4RuS4 — CID 76801581

IUPAC2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylthiophen-2-yl)-2-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);dithiocyanate
SMILESCCCCCCc1ccc(-c2ccnc(-c3cc(-c4ccc(CCCCCC)s4)ccn3)c2)s1.N#C[S-].N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[Ru+2]
InChIInChI=1S/C30H36N2S2.C12H8N2O4.2CHNS.Ru/c1-3-5-7-9-11-25-13-15-29(33-25)23-17-19-31-27(21-23)28-22-24(18-20-32-28)30-16-14-26(34-30)12-10-8-6-4-2;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h13-22H,3-12H2,1-2H3;1-6H,(H,15,16)(H,17,18);2*3H;/q;;;;+2/p-2
InChIKeySXJIGKNCFMTLLI-UHFFFAOYSA-L
MW950.21 g/mol
LogP11.41
Rot. Bonds16

About 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylthiophen-2-yl)-2-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);dithiocyanate

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylthiophen-2-yl)-2-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);dithiocyanate (PubChem CID 76801581) has the molecular formula C44H44N6O4RuS4 and a molecular weight of 950.21 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylthiophen-2-yl)-2-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);dithiocyanate.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylthiophen-2-yl)-2-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);dithiocyanate
PubChem CID76801581
Molecular FormulaC44H44N6O4RuS4
Molecular Weight950.21 g/mol
Exact Mass950.14
IUPAC Name2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylthiophen-2-yl)-2-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);dithiocyanate
SMILESCCCCCCc1ccc(-c2ccnc(-c3cc(-c4ccc(CCCCCC)s4)ccn3)c2)s1.N#C[S-].N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[Ru+2]
InChIInChI=1S/C30H36N2S2.C12H8N2O4.2CHNS.Ru/c1-3-5-7-9-11-25-13-15-29(33-25)23-17-19-31-27(21-23)28-22-24(18-20-32-28)30-16-14-26(34-30)12-10-8-6-4-2;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h13-22H,3-12H2,1-2H3;1-6H,(H,15,16)(H,17,18);2*3H;/q;;;;+2/p-2
InChIKeySXJIGKNCFMTLLI-UHFFFAOYSA-L
XLogP11.41
TPSA173.74 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.21
LogP ≤ 511.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

3-[2-[(4-Methylcyclohexylidene)methyl]-3-pyridinyl]-5-phenylthiophene-2-carboxylic acid
CID 49863000
Bis(isothiocyanato)bis(2,2'-bipyridyl-4,4'-dicarboxylato)ruthenium(II)
CID 10985370
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
5-[2-[4-(5-Carboxythiophen-2-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid
CID 66985720
Di-tetrabutylammonium cis-bis(isothiocyanato)bis(2,2'-bipyridyl-4,4'-dicarboxylato)ruthenium(II), 95% (NMR)
CID 71310680
Bis(2,2'-bipyridyl-4,4'-dicarboxylate) ruthenium
CID 129664332
cis-Bis(isothiocyanato)bis(2,2'-bipyridyl-4,4'-dicarboxylato)ruthenium(II)
CID 15972006
Bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate
CID 60017239
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
2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hept-1-ynylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 144724030

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylthiophen-2-yl)-2-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);dithiocyanate?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylthiophen-2-yl)-2-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);dithiocyanate (CID 76801581) is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylthiophen-2-yl)-2-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);dithiocyanate.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylthiophen-2-yl)-2-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);dithiocyanate?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylthiophen-2-yl)-2-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);dithiocyanate is CCCCCCc1ccc(-c2ccnc(-c3cc(-c4ccc(CCCCCC)s4)ccn3)c2)s1.N#C[S-].N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[Ru+2].
What is the InChIKey of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylthiophen-2-yl)-2-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);dithiocyanate?
The InChIKey is SXJIGKNCFMTLLI-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H36N2S2.C12H8N2O4.2CHNS.Ru/c1-3-5-7-9-11-25-13-15-29(33-25)23-17-19-31-27(21-23)28-22-24(18-20-32-28)30-16-14-26(34-30)12-10-8-6-4-2;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h13-22H,3-12H2,1-2H3;1-6H,(H,15,16)(H,17,18);2*3H;/q;;;;+2/p-2.
What are the key properties of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylthiophen-2-yl)-2-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);dithiocyanate?
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylthiophen-2-yl)-2-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);dithiocyanate has a molecular weight of 950.21 g/mol, XLogP of 11.41, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylthiophen-2-yl)-2-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);dithiocyanate is sourced from PubChem (CID 76801581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).