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

C42H49N7O8RuS2-2 — CID 170853112

IUPAC2-(4-carboxylato-2-pyridinyl)pyridine-4-carboxylate;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);tetrabutylazanium;diisothiocyanate
SMILESCCCC[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/C16H36N.2C12H8N2O4.2CNS.Ru/c1-5-9-13-17(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;/h5-16H2,1-4H3;2*1-6H,(H,15,16)(H,17,18);;;/q+1;;;2*-1;+2/p-3
InChIKeySMPRLEKXAMTEAT-UHFFFAOYSA-K
MW945.10 g/mol
LogP5.39
Rot. Bonds18

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

2-(4-carboxylato-2-pyridinyl)pyridine-4-carboxylate;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);tetrabutylazanium;diisothiocyanate (PubChem CID 170853112) has the molecular formula C42H49N7O8RuS2-2 and a molecular weight of 945.10 g/mol. Its IUPAC name is 2-(4-carboxylato-2-pyridinyl)pyridine-4-carboxylate;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);tetrabutylazanium;diisothiocyanate.

Molecular Properties

Compound Name2-(4-carboxylato-2-pyridinyl)pyridine-4-carboxylate;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);tetrabutylazanium;diisothiocyanate
PubChem CID170853112
Molecular FormulaC42H49N7O8RuS2-2
Molecular Weight945.10 g/mol
Exact Mass945.21
IUPAC Name2-(4-carboxylato-2-pyridinyl)pyridine-4-carboxylate;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);tetrabutylazanium;diisothiocyanate
SMILESCCCC[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/C16H36N.2C12H8N2O4.2CNS.Ru/c1-5-9-13-17(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;/h5-16H2,1-4H3;2*1-6H,(H,15,16)(H,17,18);;;/q+1;;;2*-1;+2/p-3
InChIKeySMPRLEKXAMTEAT-UHFFFAOYSA-K
XLogP5.39
TPSA253.85 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.10
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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'}

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

2,2'-Bipyridine-4-Carboxylic Acid
CID 9942424
4'-(Methoxycarbonyl)-[2,2'-bipyridine]-4-carboxylic acid
CID 25138011
2,2'-Bipyridine-4,5'-dicarboxylic acid
CID 60018837
4-([2,2':6',2''-Terpyridin]-4'-yl)benzoic Acid
CID 15903886
2-[4-[2-[Hexyl(methyl)amino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 155518256
2,2'-Bipyridine-4,4'-dicarboxylic acid
CID 688094
2,2':6',2''-Terpyridine-4'-carboxylic Acid
CID 2762749
Methyl 2,2':6',2''-Terpyridine-4'-carboxylate
CID 10589647
Bis(isothiocyanato)bis(2,2'-bipyridyl-4,4'-dicarboxylato)ruthenium(II)
CID 10985370
Trimethyl 2,2':6',2''-Terpyridine-4,4',4''-tricarboxylate
CID 66776557
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
3-pyridin-3-yl-7-(pyridin-2-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid
CID 97463662

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxylato-2-pyridinyl)pyridine-4-carboxylate;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);tetrabutylazanium;diisothiocyanate?
The IUPAC name of 2-(4-carboxylato-2-pyridinyl)pyridine-4-carboxylate;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);tetrabutylazanium;diisothiocyanate (CID 170853112) is 2-(4-carboxylato-2-pyridinyl)pyridine-4-carboxylate;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);tetrabutylazanium;diisothiocyanate.
What is the SMILES notation for 2-(4-carboxylato-2-pyridinyl)pyridine-4-carboxylate;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);tetrabutylazanium;diisothiocyanate?
The canonical SMILES for 2-(4-carboxylato-2-pyridinyl)pyridine-4-carboxylate;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);tetrabutylazanium;diisothiocyanate is 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 2-(4-carboxylato-2-pyridinyl)pyridine-4-carboxylate;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);tetrabutylazanium;diisothiocyanate?
The InChIKey is SMPRLEKXAMTEAT-UHFFFAOYSA-K. The full InChI is InChI=1S/C16H36N.2C12H8N2O4.2CNS.Ru/c1-5-9-13-17(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;/h5-16H2,1-4H3;2*1-6H,(H,15,16)(H,17,18);;;/q+1;;;2*-1;+2/p-3.
What are the key properties of 2-(4-carboxylato-2-pyridinyl)pyridine-4-carboxylate;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);tetrabutylazanium;diisothiocyanate?
2-(4-carboxylato-2-pyridinyl)pyridine-4-carboxylate;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);tetrabutylazanium;diisothiocyanate has a molecular weight of 945.10 g/mol, XLogP of 5.39, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxylato-2-pyridinyl)pyridine-4-carboxylate;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);tetrabutylazanium;diisothiocyanate is sourced from PubChem (CID 170853112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).