bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate);ruthenium(2+);bis(tetrabutylazanium);diisothiocyanate

C58H86N8O8RuS2 — CID 44630034

IUPACbis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate);ruthenium(2+);bis(tetrabutylazanium);diisothiocyanate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C([O-])c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/2C16H36N.2C12H8N2O4.2CNS.Ru/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;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;/h2*5-16H2,1-4H3;2*1-6H,(H,15,16)(H,17,18);;;/q2*+1;;;2*-1;+2/p-2
InChIKeyMQGCPZMVNHGIPF-UHFFFAOYSA-L
MW1188.58 g/mol
LogP11.73
Rot. Bonds30

About bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate);ruthenium(2+);bis(tetrabutylazanium);diisothiocyanate

bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate);ruthenium(2+);bis(tetrabutylazanium);diisothiocyanate (PubChem CID 44630034) has the molecular formula C58H86N8O8RuS2 and a molecular weight of 1188.58 g/mol. Its IUPAC name is bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate);ruthenium(2+);bis(tetrabutylazanium);diisothiocyanate.

Molecular Properties

Compound Namebis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate);ruthenium(2+);bis(tetrabutylazanium);diisothiocyanate
PubChem CID44630034
Molecular FormulaC58H86N8O8RuS2
Molecular Weight1188.58 g/mol
Exact Mass1188.51
IUPAC Namebis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate);ruthenium(2+);bis(tetrabutylazanium);diisothiocyanate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C([O-])c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/2C16H36N.2C12H8N2O4.2CNS.Ru/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;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;/h2*5-16H2,1-4H3;2*1-6H,(H,15,16)(H,17,18);;;/q2*+1;;;2*-1;+2/p-2
InChIKeyMQGCPZMVNHGIPF-UHFFFAOYSA-L
XLogP11.73
TPSA251.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001188.58
LogP ≤ 511.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,2':6',2''-Terpyridine-4'-carboxylic Acid
CID 2762749
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
2-(6-Pyridin-3-yl-2-pyridinyl)pyridine-4-carboxylic acid
CID 168282305
Ruthenium bis(bipyridine)dicarboxybipyridine
CID 3081541
3,5-Bis((bis(2-pyridylmethyl)amino)methyl)benzoic acid
CID 66690508
Cis-Bis(isothiocyanato)(2,2'-bipyridyl-4,4'-dicarboxylato)(4,4'-bis(5-(hexylthio)thiophen-2-yl)-2,2'-bipyridyl)ruthenium(II)
CID 155896514
Cis-bis(thiocyanato)(2,2'-bipyridyl-4,4'-dicarboxylic acid)(4,4'-bis(phexyloxystyryl)-2,2'-bipyridine)ruthenium(II)
CID 155905579
Ruthenium(II)
CID 166593992
[2,2':6',2''-Terpyridine]-4,4',4''-tricarboxylic acid
CID 11233869
Di-tetrabutylammonium cis-bis(isothiocyanato)bis(2,2'-bipyridyl-4,4'-dicarboxylato)ruthenium(II), 95% (NMR)
CID 71310680
2-(3-Pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid
CID 90992560

Frequently Asked Questions

What is the IUPAC name of bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate);ruthenium(2+);bis(tetrabutylazanium);diisothiocyanate?
The IUPAC name of bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate);ruthenium(2+);bis(tetrabutylazanium);diisothiocyanate (CID 44630034) is bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate);ruthenium(2+);bis(tetrabutylazanium);diisothiocyanate.
What is the SMILES notation for bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate);ruthenium(2+);bis(tetrabutylazanium);diisothiocyanate?
The canonical SMILES for bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate);ruthenium(2+);bis(tetrabutylazanium);diisothiocyanate is CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C([O-])c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2].
What is the InChIKey of bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate);ruthenium(2+);bis(tetrabutylazanium);diisothiocyanate?
The InChIKey is MQGCPZMVNHGIPF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H36N.2C12H8N2O4.2CNS.Ru/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;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;/h2*5-16H2,1-4H3;2*1-6H,(H,15,16)(H,17,18);;;/q2*+1;;;2*-1;+2/p-2.
What are the key properties of bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate);ruthenium(2+);bis(tetrabutylazanium);diisothiocyanate?
bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate);ruthenium(2+);bis(tetrabutylazanium);diisothiocyanate has a molecular weight of 1188.58 g/mol, XLogP of 11.73, 30 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate);ruthenium(2+);bis(tetrabutylazanium);diisothiocyanate is sourced from PubChem (CID 44630034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).