2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate

C56H55N6O4RuS6- — CID 58489249

IUPAC2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccnc(-c4cc(-c5ccc(-c6ccc(CCCCCCCC)s6)s5)ccn4)c3)s2)s1.O=C([O-])c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C42H48N2S4.C12H8N2O4.2CNS.Ru/c1-3-5-7-9-11-13-15-33-17-19-39(45-33)41-23-21-37(47-41)31-25-27-43-35(29-31)36-30-32(26-28-44-36)38-22-24-42(48-38)40-20-18-34(46-40)16-14-12-10-8-6-4-2;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h17-30H,3-16H2,1-2H3;1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2/p-1
InChIKeyVJPAONRFTPTIAW-UHFFFAOYSA-M
MW1169.57 g/mol
LogP16.38
Rot. Bonds22

About 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate (PubChem CID 58489249) has the molecular formula C56H55N6O4RuS6- and a molecular weight of 1169.57 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
PubChem CID58489249
Molecular FormulaC56H55N6O4RuS6-
Molecular Weight1169.57 g/mol
Exact Mass1169.17
IUPAC Name2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccnc(-c4cc(-c5ccc(-c6ccc(CCCCCCCC)s6)s5)ccn4)c3)s2)s1.O=C([O-])c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C42H48N2S4.C12H8N2O4.2CNS.Ru/c1-3-5-7-9-11-13-15-33-17-19-39(45-33)41-23-21-37(47-41)31-25-27-43-35(29-31)36-30-32(26-28-44-36)38-22-24-42(48-38)40-20-18-34(46-40)16-14-12-10-8-6-4-2;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h17-30H,3-16H2,1-2H3;1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2/p-1
InChIKeyVJPAONRFTPTIAW-UHFFFAOYSA-M
XLogP16.38
TPSA173.59 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.57
LogP ≤ 516.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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-carboxy-2-pyridinyl)pyridine-4-carboxylate;4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-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
Ruthenium(II)
CID 166593992
5-[2-[4-(5-Carboxythiophen-2-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid
CID 66985720
Di-tetrabutylammonium cis-bis(isothiocyanato)bis(2,2'-bipyridyl-4,4'-dicarboxylato)ruthenium(II), 95% (NMR)
CID 71310680
2-(4-Carboxylato-2-pyridinyl)pyridine-4-carboxylate;bis(2-pyridin-2-ylpyridine);ruthenium(2+)
CID 168344486
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
Bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate
CID 60017239
4-(10-Hexyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648699
4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;methyl 2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);isothiocyanate
CID 140648705
4-[(E)-2-(5-hexylthiophen-2-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 140648712
4-(5-Hept-1-ynylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648718

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate (CID 58489249) is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate is CCCCCCCCc1ccc(-c2ccc(-c3ccnc(-c4cc(-c5ccc(-c6ccc(CCCCCCCC)s6)s5)ccn4)c3)s2)s1.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-carboxy-2-pyridinyl)pyridine-4-carboxylate;4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?
The InChIKey is VJPAONRFTPTIAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H48N2S4.C12H8N2O4.2CNS.Ru/c1-3-5-7-9-11-13-15-33-17-19-39(45-33)41-23-21-37(47-41)31-25-27-43-35(29-31)36-30-32(26-28-44-36)38-22-24-42(48-38)40-20-18-34(46-40)16-14-12-10-8-6-4-2;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h17-30H,3-16H2,1-2H3;1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2/p-1.
What are the key properties of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate has a molecular weight of 1169.57 g/mol, XLogP of 16.38, 22 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 58489249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).