2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylthiophen-2-yl)-2-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate

C44H44N6O4RuS4 — CID 58489256

IUPAC2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylthiophen-2-yl)-2-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
SMILESCCCCCCc1ccc(-c2ccnc(-c3cc(-c4ccc(CCCCCC)s4)ccn3)c2)s1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C30H36N2S2.C12H8N2O4.2CNS.Ru/c1-3-5-7-9-11-25-13-15-29(33-25)23-17-19-31-27(21-23)28-22-24(18-20-32-28)30-16-14-26(34-30)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;/h13-22H,3-12H2,1-2H3;1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2
InChIKeyBXXRBPUFQSDMHJ-UHFFFAOYSA-N
MW950.21 g/mol
LogP12.70
Rot. Bonds16

About 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylthiophen-2-yl)-2-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylthiophen-2-yl)-2-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate (PubChem CID 58489256) has the molecular formula C44H44N6O4RuS4 and a molecular weight of 950.21 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylthiophen-2-yl)-2-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylthiophen-2-yl)-2-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
PubChem CID58489256
Molecular FormulaC44H44N6O4RuS4
Molecular Weight950.21 g/mol
Exact Mass950.14
IUPAC Name2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylthiophen-2-yl)-2-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
SMILESCCCCCCc1ccc(-c2ccnc(-c3cc(-c4ccc(CCCCCC)s4)ccn3)c2)s1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C30H36N2S2.C12H8N2O4.2CNS.Ru/c1-3-5-7-9-11-25-13-15-29(33-25)23-17-19-31-27(21-23)28-22-24(18-20-32-28)30-16-14-26(34-30)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;/h13-22H,3-12H2,1-2H3;1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2
InChIKeyBXXRBPUFQSDMHJ-UHFFFAOYSA-N
XLogP12.70
TPSA170.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.21
LogP ≤ 512.70
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylthiophen-2-yl)-2-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylthiophen-2-yl)-2-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate (CID 58489256) is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylthiophen-2-yl)-2-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylthiophen-2-yl)-2-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylthiophen-2-yl)-2-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate is CCCCCCc1ccc(-c2ccnc(-c3cc(-c4ccc(CCCCCC)s4)ccn3)c2)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-carboxylic acid;4-(5-hexylthiophen-2-yl)-2-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?
The InChIKey is BXXRBPUFQSDMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2S2.C12H8N2O4.2CNS.Ru/c1-3-5-7-9-11-25-13-15-29(33-25)23-17-19-31-27(21-23)28-22-24(18-20-32-28)30-16-14-26(34-30)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;/h13-22H,3-12H2,1-2H3;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-(5-hexylthiophen-2-yl)-2-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylthiophen-2-yl)-2-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate has a molecular weight of 950.21 g/mol, XLogP of 12.70, 16 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-(5-hexylthiophen-2-yl)-2-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 58489256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).