cobalt(2+);bis(5-(2,6-dipyridin-2-yl-4-pyridinyl)pentane-1-thiol)

C40H42CoN6S2+2 — CID 139250043

IUPACcobalt(2+);bis(5-(2,6-dipyridin-2-yl-4-pyridinyl)pentane-1-thiol)
SMILESSCCCCCc1cc(-c2ccccn2)nc(-c2ccccn2)c1.SCCCCCc1cc(-c2ccccn2)nc(-c2ccccn2)c1.[Co+2]
InChIInChI=1S/2C20H21N3S.Co/c2*24-13-7-1-2-8-16-14-19(17-9-3-5-11-21-17)23-20(15-16)18-10-4-6-12-22-18;/h2*3-6,9-12,14-15,24H,1-2,7-8,13H2;/q;;+2
InChIKeyFFOHBZCGGSHHAC-UHFFFAOYSA-N
MW729.89 g/mol
LogP9.69
Rot. Bonds14

About cobalt(2+);bis(5-(2,6-dipyridin-2-yl-4-pyridinyl)pentane-1-thiol)

cobalt(2+);bis(5-(2,6-dipyridin-2-yl-4-pyridinyl)pentane-1-thiol) (PubChem CID 139250043) has the molecular formula C40H42CoN6S2+2 and a molecular weight of 729.89 g/mol. Its IUPAC name is cobalt(2+);bis(5-(2,6-dipyridin-2-yl-4-pyridinyl)pentane-1-thiol).

Molecular Properties

Compound Namecobalt(2+);bis(5-(2,6-dipyridin-2-yl-4-pyridinyl)pentane-1-thiol)
PubChem CID139250043
Molecular FormulaC40H42CoN6S2+2
Molecular Weight729.89 g/mol
Exact Mass729.22
IUPAC Namecobalt(2+);bis(5-(2,6-dipyridin-2-yl-4-pyridinyl)pentane-1-thiol)
SMILESSCCCCCc1cc(-c2ccccn2)nc(-c2ccccn2)c1.SCCCCCc1cc(-c2ccccn2)nc(-c2ccccn2)c1.[Co+2]
InChIInChI=1S/2C20H21N3S.Co/c2*24-13-7-1-2-8-16-14-19(17-9-3-5-11-21-17)23-20(15-16)18-10-4-6-12-22-18;/h2*3-6,9-12,14-15,24H,1-2,7-8,13H2;/q;;+2
InChIKeyFFOHBZCGGSHHAC-UHFFFAOYSA-N
XLogP9.69
TPSA77.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.89
LogP ≤ 59.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze cobalt(2+);bis(5-(2,6-dipyridin-2-yl-4-pyridinyl)pentane-1-thiol) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);bis(5-(2,6-dipyridin-2-yl-4-pyridinyl)pentane-1-thiol)?
The IUPAC name of cobalt(2+);bis(5-(2,6-dipyridin-2-yl-4-pyridinyl)pentane-1-thiol) (CID 139250043) is cobalt(2+);bis(5-(2,6-dipyridin-2-yl-4-pyridinyl)pentane-1-thiol).
What is the SMILES notation for cobalt(2+);bis(5-(2,6-dipyridin-2-yl-4-pyridinyl)pentane-1-thiol)?
The canonical SMILES for cobalt(2+);bis(5-(2,6-dipyridin-2-yl-4-pyridinyl)pentane-1-thiol) is SCCCCCc1cc(-c2ccccn2)nc(-c2ccccn2)c1.SCCCCCc1cc(-c2ccccn2)nc(-c2ccccn2)c1.[Co+2].
What is the InChIKey of cobalt(2+);bis(5-(2,6-dipyridin-2-yl-4-pyridinyl)pentane-1-thiol)?
The InChIKey is FFOHBZCGGSHHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H21N3S.Co/c2*24-13-7-1-2-8-16-14-19(17-9-3-5-11-21-17)23-20(15-16)18-10-4-6-12-22-18;/h2*3-6,9-12,14-15,24H,1-2,7-8,13H2;/q;;+2.
What are the key properties of cobalt(2+);bis(5-(2,6-dipyridin-2-yl-4-pyridinyl)pentane-1-thiol)?
cobalt(2+);bis(5-(2,6-dipyridin-2-yl-4-pyridinyl)pentane-1-thiol) has a molecular weight of 729.89 g/mol, XLogP of 9.69, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);bis(5-(2,6-dipyridin-2-yl-4-pyridinyl)pentane-1-thiol) is sourced from PubChem (CID 139250043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).