2-[4-(dibutylamino)oxycarbonyl-6-[4-(dibutylamino)oxycarbonyl-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);diisothiocyanate;thiocyanate

C37H45N8O6RuS3 — CID 59123425

IUPAC2-[4-(dibutylamino)oxycarbonyl-6-[4-(dibutylamino)oxycarbonyl-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);diisothiocyanate;thiocyanate
SMILESCCCCN(CCCC)OC(=O)c1ccnc(-c2cc(C(=O)ON(CCCC)CCCC)cc(-c3cc(C(=O)O)ccn3)n2)c1.N#C[S-].[N-]=C=S.[N-]=C=S.[Ru+3]
InChIInChI=1S/C34H45N5O6.CHNS.2CNS.Ru/c1-5-9-17-38(18-10-6-2)44-33(42)26-14-16-36-29(22-26)31-24-27(34(43)45-39(19-11-7-3)20-12-8-4)23-30(37-31)28-21-25(32(40)41)13-15-35-28;3*2-1-3;/h13-16,21-24H,5-12,17-20H2,1-4H3,(H,40,41);3H;;;/q;;2*-1;+3/p-1
InChIKeyGJEXVAVRTBVDMF-UHFFFAOYSA-M
MW895.09 g/mol
LogP8.18
Rot. Bonds19

About 2-[4-(dibutylamino)oxycarbonyl-6-[4-(dibutylamino)oxycarbonyl-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);diisothiocyanate;thiocyanate

2-[4-(dibutylamino)oxycarbonyl-6-[4-(dibutylamino)oxycarbonyl-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);diisothiocyanate;thiocyanate (PubChem CID 59123425) has the molecular formula C37H45N8O6RuS3 and a molecular weight of 895.09 g/mol. Its IUPAC name is 2-[4-(dibutylamino)oxycarbonyl-6-[4-(dibutylamino)oxycarbonyl-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);diisothiocyanate;thiocyanate.

Molecular Properties

Compound Name2-[4-(dibutylamino)oxycarbonyl-6-[4-(dibutylamino)oxycarbonyl-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);diisothiocyanate;thiocyanate
PubChem CID59123425
Molecular FormulaC37H45N8O6RuS3
Molecular Weight895.09 g/mol
Exact Mass895.17
IUPAC Name2-[4-(dibutylamino)oxycarbonyl-6-[4-(dibutylamino)oxycarbonyl-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);diisothiocyanate;thiocyanate
SMILESCCCCN(CCCC)OC(=O)c1ccnc(-c2cc(C(=O)ON(CCCC)CCCC)cc(-c3cc(C(=O)O)ccn3)n2)c1.N#C[S-].[N-]=C=S.[N-]=C=S.[Ru+3]
InChIInChI=1S/C34H45N5O6.CHNS.2CNS.Ru/c1-5-9-17-38(18-10-6-2)44-33(42)26-14-16-36-29(22-26)31-24-27(34(43)45-39(19-11-7-3)20-12-8-4)23-30(37-31)28-21-25(32(40)41)13-15-35-28;3*2-1-3;/h13-16,21-24H,5-12,17-20H2,1-4H3,(H,40,41);3H;;;/q;;2*-1;+3/p-1
InChIKeyGJEXVAVRTBVDMF-UHFFFAOYSA-M
XLogP8.18
TPSA203.44 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.09
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', '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
[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
2-(4-Carboxylato-2-pyridinyl)pyridine-4-carboxylate;bis(2-pyridin-2-ylpyridine);ruthenium(2+)
CID 168344486
cis-Bis(isothiocyanato)bis(2,2'-bipyridyl-4,4'-dicarboxylato)ruthenium(II)
CID 15972006
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
2-(4-Carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(1+);1,1,1-trifluoropentane-2,4-dione;thiocyanate
CID 58831443
Bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate
CID 60017239

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dibutylamino)oxycarbonyl-6-[4-(dibutylamino)oxycarbonyl-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);diisothiocyanate;thiocyanate?
The IUPAC name of 2-[4-(dibutylamino)oxycarbonyl-6-[4-(dibutylamino)oxycarbonyl-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);diisothiocyanate;thiocyanate (CID 59123425) is 2-[4-(dibutylamino)oxycarbonyl-6-[4-(dibutylamino)oxycarbonyl-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);diisothiocyanate;thiocyanate.
What is the SMILES notation for 2-[4-(dibutylamino)oxycarbonyl-6-[4-(dibutylamino)oxycarbonyl-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);diisothiocyanate;thiocyanate?
The canonical SMILES for 2-[4-(dibutylamino)oxycarbonyl-6-[4-(dibutylamino)oxycarbonyl-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);diisothiocyanate;thiocyanate is CCCCN(CCCC)OC(=O)c1ccnc(-c2cc(C(=O)ON(CCCC)CCCC)cc(-c3cc(C(=O)O)ccn3)n2)c1.N#C[S-].[N-]=C=S.[N-]=C=S.[Ru+3].
What is the InChIKey of 2-[4-(dibutylamino)oxycarbonyl-6-[4-(dibutylamino)oxycarbonyl-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);diisothiocyanate;thiocyanate?
The InChIKey is GJEXVAVRTBVDMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H45N5O6.CHNS.2CNS.Ru/c1-5-9-17-38(18-10-6-2)44-33(42)26-14-16-36-29(22-26)31-24-27(34(43)45-39(19-11-7-3)20-12-8-4)23-30(37-31)28-21-25(32(40)41)13-15-35-28;3*2-1-3;/h13-16,21-24H,5-12,17-20H2,1-4H3,(H,40,41);3H;;;/q;;2*-1;+3/p-1.
What are the key properties of 2-[4-(dibutylamino)oxycarbonyl-6-[4-(dibutylamino)oxycarbonyl-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);diisothiocyanate;thiocyanate?
2-[4-(dibutylamino)oxycarbonyl-6-[4-(dibutylamino)oxycarbonyl-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);diisothiocyanate;thiocyanate has a molecular weight of 895.09 g/mol, XLogP of 8.18, 19 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dibutylamino)oxycarbonyl-6-[4-(dibutylamino)oxycarbonyl-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);diisothiocyanate;thiocyanate is sourced from PubChem (CID 59123425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).