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

C40H42CoN6S2+2 — CID 139250043

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 Name: cobalt(2+);bis(5-(2,6-dipyridin-2-yl-4-pyridinyl)pentane-1-thiol)
• PubChem CID: 139250043
• Molecular Formula: C40H42CoN6S2+2
• Molecular Weight: 729.89 g/mol
• Exact Mass: 729.22
• IUPAC Name: cobalt(2+);bis(5-(2,6-dipyridin-2-yl-4-pyridinyl)pentane-1-thiol)
• SMILES: SCCCCCc1cc(-c2ccccn2)nc(-c2ccccn2)c1.SCCCCCc1cc(-c2ccccn2)nc(-c2ccccn2)c1.[Co+2]
• InChI: 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
• InChIKey: FFOHBZCGGSHHAC-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 77.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.89
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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).