2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-hexadecoxy-2-(4-hexadecoxy-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate

C56H80N6O6RuS2 — CID 145025270

IUPAC2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-hexadecoxy-2-(4-hexadecoxy-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate
SMILESCCCCCCCCCCCCCCCCOc1ccnc(-c2cc(OCCCCCCCCCCCCCCCC)ccn2)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C42H72N2O2.C12H8N2O4.2CNS.Ru/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-45-39-31-33-43-41(37-39)42-38-40(32-34-44-42)46-36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h31-34,37-38H,3-30,35-36H2,1-2H3;1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2
InChIKeyPGUGRLPUFDBPIG-UHFFFAOYSA-N
MW1098.50 g/mol
LogP16.72
Rot. Bonds36

About 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-hexadecoxy-2-(4-hexadecoxy-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-hexadecoxy-2-(4-hexadecoxy-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate (PubChem CID 145025270) has the molecular formula C56H80N6O6RuS2 and a molecular weight of 1098.50 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-hexadecoxy-2-(4-hexadecoxy-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-hexadecoxy-2-(4-hexadecoxy-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate
PubChem CID145025270
Molecular FormulaC56H80N6O6RuS2
Molecular Weight1098.50 g/mol
Exact Mass1098.46
IUPAC Name2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-hexadecoxy-2-(4-hexadecoxy-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate
SMILESCCCCCCCCCCCCCCCCOc1ccnc(-c2cc(OCCCCCCCCCCCCCCCC)ccn2)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C42H72N2O2.C12H8N2O4.2CNS.Ru/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-45-39-31-33-43-41(37-39)42-38-40(32-34-44-42)46-36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h31-34,37-38H,3-30,35-36H2,1-2H3;1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2
InChIKeyPGUGRLPUFDBPIG-UHFFFAOYSA-N
XLogP16.72
TPSA189.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds36
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001098.50
LogP ≤ 516.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-pentadecoxy-2-(4-pentadecoxy-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate
CID 145025302
2-(4-heptoxycarbonyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium
CID 158719684
2-(4-hexoxycarbonyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium
CID 158415577
4-decoxypyridine-2-carboxylic acid
CID 152529644
bis(2-[4-(diethylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate
CID 58965484
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
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
3-(3-heptoxypropoxy)benzoic acid
CID 63530132
5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
ethane;4-octoxybenzoic acid
CID 144740890
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
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-hexadecoxy-2-(4-hexadecoxy-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-hexadecoxy-2-(4-hexadecoxy-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate (CID 145025270) is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-hexadecoxy-2-(4-hexadecoxy-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-hexadecoxy-2-(4-hexadecoxy-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-hexadecoxy-2-(4-hexadecoxy-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate is CCCCCCCCCCCCCCCCOc1ccnc(-c2cc(OCCCCCCCCCCCCCCCC)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-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-hexadecoxy-2-(4-hexadecoxy-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate?
The InChIKey is PGUGRLPUFDBPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72N2O2.C12H8N2O4.2CNS.Ru/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-45-39-31-33-43-41(37-39)42-38-40(32-34-44-42)46-36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h31-34,37-38H,3-30,35-36H2,1-2H3;1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2.
What are the key properties of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-hexadecoxy-2-(4-hexadecoxy-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate?
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-hexadecoxy-2-(4-hexadecoxy-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate has a molecular weight of 1098.50 g/mol, XLogP of 16.72, 36 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-hexadecoxy-2-(4-hexadecoxy-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 145025270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).