2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-[4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate

C48H44N6O4RuS6 — CID 58184829

IUPAC2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-[4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
SMILESCCCCCCc1cc2sc(-c3ccnc(-c4cc(-c5cc6sc(CCCCCC)cc6s5)ccn4)c3)cc2s1.O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C34H36N2S4.C12H8N2O4.2CNS.Ru/c1-3-5-7-9-11-25-19-31-33(37-25)21-29(39-31)23-13-15-35-27(17-23)28-18-24(14-16-36-28)30-22-34-32(40-30)20-26(38-34)12-10-8-6-4-2;15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h13-22H,3-12H2,1-2H3;1-7H,(H,16,17);;;/q;;2*-1;+2
InChIKeyDYEKIKLOMFHYJQ-UHFFFAOYSA-N
MW1062.39 g/mol
LogP14.97
Rot. Bonds17

About 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-[4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate

2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-[4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate (PubChem CID 58184829) has the molecular formula C48H44N6O4RuS6 and a molecular weight of 1062.39 g/mol. Its IUPAC name is 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-[4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate.

Molecular Properties

Compound Name2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-[4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
PubChem CID58184829
Molecular FormulaC48H44N6O4RuS6
Molecular Weight1062.39 g/mol
Exact Mass1062.08
IUPAC Name2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-[4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
SMILESCCCCCCc1cc2sc(-c3ccnc(-c4cc(-c5cc6sc(CCCCCC)cc6s5)ccn4)c3)cc2s1.O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C34H36N2S4.C12H8N2O4.2CNS.Ru/c1-3-5-7-9-11-25-19-31-33(37-25)21-29(39-31)23-13-15-35-27(17-23)28-18-24(14-16-36-28)30-22-34-32(40-30)20-26(38-34)12-10-8-6-4-2;15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h13-22H,3-12H2,1-2H3;1-7H,(H,16,17);;;/q;;2*-1;+2
InChIKeyDYEKIKLOMFHYJQ-UHFFFAOYSA-N
XLogP14.97
TPSA159.76 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001062.39
LogP ≤ 514.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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'}

Analyze 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-[4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate with MolForge

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Related Compounds

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
[Ru(L2-x)(TerpyCOOH)]NO3
CID 119057290
[Ru(L2-p)(TerpyCOOH)]NO3
CID 119057291
4-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648732
[2-[2-formyloxy-7-(4-formyloxy-2-pyridinyl)thieno[2,3-c]pyridin-5-yl]-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 140687212
[5-[2-[4-formyloxy-6-[4-(5-formyloxythiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687225
[2-[2-formyloxy-7-(4-formyloxy-2-pyridinyl)thieno[2,3-c]pyridin-5-yl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687257
[2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687294
[5-[2-[4-formyloxy-6-[4-(5-formyloxythiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687367
[2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-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 140687416
2-[4-Formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;5-(6-methylthieno[2,3-f][1]benzothiol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 140822199

Frequently Asked Questions

What is the IUPAC name of 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-[4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?
The IUPAC name of 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-[4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate (CID 58184829) is 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-[4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate.
What is the SMILES notation for 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-[4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?
The canonical SMILES for 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-[4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate is CCCCCCc1cc2sc(-c3ccnc(-c4cc(-c5cc6sc(CCCCCC)cc6s5)ccn4)c3)cc2s1.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;4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-[4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?
The InChIKey is DYEKIKLOMFHYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2S4.C12H8N2O4.2CNS.Ru/c1-3-5-7-9-11-25-19-31-33(37-25)21-29(39-31)23-13-15-35-27(17-23)28-18-24(14-16-36-28)30-22-34-32(40-30)20-26(38-34)12-10-8-6-4-2;15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h13-22H,3-12H2,1-2H3;1-7H,(H,16,17);;;/q;;2*-1;+2.
What are the key properties of 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-[4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?
2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-[4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate has a molecular weight of 1062.39 g/mol, XLogP of 14.97, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-[4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 58184829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).