2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(5-hexylsulfanylthiophen-2-yl)-2-pyridinyl]-4-(5-methylthiophen-2-yl)pyridine;ruthenium(2+);diisothiocyanate

C39H34N6O4RuS5 — CID 159903811

IUPAC2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(5-hexylsulfanylthiophen-2-yl)-2-pyridinyl]-4-(5-methylthiophen-2-yl)pyridine;ruthenium(2+);diisothiocyanate
SMILESCCCCCCSc1ccc(-c2ccnc(-c3cc(-c4ccc(C)s4)ccn3)c2)s1.O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C25H26N2S3.C12H8N2O4.2CNS.Ru/c1-3-4-5-6-15-28-25-10-9-24(30-25)20-12-14-27-22(17-20)21-16-19(11-13-26-21)23-8-7-18(2)29-23;15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h7-14,16-17H,3-6,15H2,1-2H3;1-7H,(H,16,17);;;/q;;2*-1;+2
InChIKeyNWHNMIHCUCILCI-UHFFFAOYSA-N
MW912.14 g/mol
LogP11.27
Rot. Bonds13

About 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(5-hexylsulfanylthiophen-2-yl)-2-pyridinyl]-4-(5-methylthiophen-2-yl)pyridine;ruthenium(2+);diisothiocyanate

2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(5-hexylsulfanylthiophen-2-yl)-2-pyridinyl]-4-(5-methylthiophen-2-yl)pyridine;ruthenium(2+);diisothiocyanate (PubChem CID 159903811) has the molecular formula C39H34N6O4RuS5 and a molecular weight of 912.14 g/mol. Its IUPAC name is 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(5-hexylsulfanylthiophen-2-yl)-2-pyridinyl]-4-(5-methylthiophen-2-yl)pyridine;ruthenium(2+);diisothiocyanate.

Molecular Properties

Compound Name2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(5-hexylsulfanylthiophen-2-yl)-2-pyridinyl]-4-(5-methylthiophen-2-yl)pyridine;ruthenium(2+);diisothiocyanate
PubChem CID159903811
Molecular FormulaC39H34N6O4RuS5
Molecular Weight912.14 g/mol
Exact Mass912.03
IUPAC Name2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(5-hexylsulfanylthiophen-2-yl)-2-pyridinyl]-4-(5-methylthiophen-2-yl)pyridine;ruthenium(2+);diisothiocyanate
SMILESCCCCCCSc1ccc(-c2ccnc(-c3cc(-c4ccc(C)s4)ccn3)c2)s1.O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C25H26N2S3.C12H8N2O4.2CNS.Ru/c1-3-4-5-6-15-28-25-10-9-24(30-25)20-12-14-27-22(17-20)21-16-19(11-13-26-21)23-8-7-18(2)29-23;15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h7-14,16-17H,3-6,15H2,1-2H3;1-7H,(H,16,17);;;/q;;2*-1;+2
InChIKeyNWHNMIHCUCILCI-UHFFFAOYSA-N
XLogP11.27
TPSA159.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.14
LogP ≤ 511.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-pentylsulfanylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 129070298
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-pentadecoxy-2-(4-pentadecoxy-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate
CID 145025302
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-hexadecoxy-2-(4-hexadecoxy-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate
CID 145025270
2-[4-formyloxy-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 140822285
bis(2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid);2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridine;bis(ruthenium(2+));tetraisothiocyanate
CID 159959757
[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 153435265
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[5-[2-[4-[5-[5-(3,6-diheptylcarbazol-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate
CID 140582319
[2-[4-formyloxy-6-[4-[2-(3-hexyl-5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 140780418
[2-[6-[4-[3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;5-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 153435318
N,N-diphenyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]thiophen-2-amine;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140822205
4-[2-(3,5-dioctylthiophen-2-yl)ethynyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
CID 153435287
[2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate
CID 129061529

Frequently Asked Questions

What is the IUPAC name of 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(5-hexylsulfanylthiophen-2-yl)-2-pyridinyl]-4-(5-methylthiophen-2-yl)pyridine;ruthenium(2+);diisothiocyanate?
The IUPAC name of 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(5-hexylsulfanylthiophen-2-yl)-2-pyridinyl]-4-(5-methylthiophen-2-yl)pyridine;ruthenium(2+);diisothiocyanate (CID 159903811) is 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(5-hexylsulfanylthiophen-2-yl)-2-pyridinyl]-4-(5-methylthiophen-2-yl)pyridine;ruthenium(2+);diisothiocyanate.
What is the SMILES notation for 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(5-hexylsulfanylthiophen-2-yl)-2-pyridinyl]-4-(5-methylthiophen-2-yl)pyridine;ruthenium(2+);diisothiocyanate?
The canonical SMILES for 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(5-hexylsulfanylthiophen-2-yl)-2-pyridinyl]-4-(5-methylthiophen-2-yl)pyridine;ruthenium(2+);diisothiocyanate is CCCCCCSc1ccc(-c2ccnc(-c3cc(-c4ccc(C)s4)ccn3)c2)s1.O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2].
What is the InChIKey of 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(5-hexylsulfanylthiophen-2-yl)-2-pyridinyl]-4-(5-methylthiophen-2-yl)pyridine;ruthenium(2+);diisothiocyanate?
The InChIKey is NWHNMIHCUCILCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2S3.C12H8N2O4.2CNS.Ru/c1-3-4-5-6-15-28-25-10-9-24(30-25)20-12-14-27-22(17-20)21-16-19(11-13-26-21)23-8-7-18(2)29-23;15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h7-14,16-17H,3-6,15H2,1-2H3;1-7H,(H,16,17);;;/q;;2*-1;+2.
What are the key properties of 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(5-hexylsulfanylthiophen-2-yl)-2-pyridinyl]-4-(5-methylthiophen-2-yl)pyridine;ruthenium(2+);diisothiocyanate?
2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(5-hexylsulfanylthiophen-2-yl)-2-pyridinyl]-4-(5-methylthiophen-2-yl)pyridine;ruthenium(2+);diisothiocyanate has a molecular weight of 912.14 g/mol, XLogP of 11.27, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(5-hexylsulfanylthiophen-2-yl)-2-pyridinyl]-4-(5-methylthiophen-2-yl)pyridine;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 159903811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).