cobalt(2+);bis(4-(2,6-dipyridin-2-yl-4-pyridinyl)benzenethiol)

C42H30CoN6S2+2 — CID 139212407

IUPACcobalt(2+);bis(4-(2,6-dipyridin-2-yl-4-pyridinyl)benzenethiol)
SMILESSc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.Sc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.[Co+2]
InChIInChI=1S/2C21H15N3S.Co/c2*25-17-9-7-15(8-10-17)16-13-20(18-5-1-3-11-22-18)24-21(14-16)19-6-2-4-12-23-19;/h2*1-14,25H;/q;;+2
InChIKeyQVAZFRVCNCMVDB-UHFFFAOYSA-N
MW741.81 g/mol
LogP10.32
Rot. Bonds6

About cobalt(2+);bis(4-(2,6-dipyridin-2-yl-4-pyridinyl)benzenethiol)

cobalt(2+);bis(4-(2,6-dipyridin-2-yl-4-pyridinyl)benzenethiol) (PubChem CID 139212407) has the molecular formula C42H30CoN6S2+2 and a molecular weight of 741.81 g/mol. Its IUPAC name is cobalt(2+);bis(4-(2,6-dipyridin-2-yl-4-pyridinyl)benzenethiol).

Molecular Properties

Compound Namecobalt(2+);bis(4-(2,6-dipyridin-2-yl-4-pyridinyl)benzenethiol)
PubChem CID139212407
Molecular FormulaC42H30CoN6S2+2
Molecular Weight741.81 g/mol
Exact Mass741.13
IUPAC Namecobalt(2+);bis(4-(2,6-dipyridin-2-yl-4-pyridinyl)benzenethiol)
SMILESSc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.Sc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.[Co+2]
InChIInChI=1S/2C21H15N3S.Co/c2*25-17-9-7-15(8-10-17)16-13-20(18-5-1-3-11-22-18)24-21(14-16)19-6-2-4-12-23-19;/h2*1-14,25H;/q;;+2
InChIKeyQVAZFRVCNCMVDB-UHFFFAOYSA-N
XLogP10.32
TPSA77.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.81
LogP ≤ 510.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4,4'-Diphenyl-2,2'-bipyridine
CID 80259
4'-(4-Pyridyl)-2,2':6',2''-terpyridine
CID 11438308
2,6-Bis(2-pyridyl)-4-phenylpyridine
CID 4407216
2,2':4',2''-Terpyridine, 6'-(2-pyridinyl)-
CID 9972674
Nemertelline
CID 3042423
Pyridoclax
CID 92042827
1,4-Di((2,2':6',2''-terpyridin)-4'-yl)benzene
CID 5103711
1,2-Bis(4'-methyl-2,2'-bipyridin-4-yl)ethane
CID 15771932
Tris(2-phenylpyridine)iridium
CID 45358635
2,4,6-Tri(pyridin-4-yl)pyridine
CID 46317148
1-[4-[[bis(2-pyridylmethyl)amino]methyl]phenyl]-N,N-bis(2-pyridylmethyl)methanamine
CID 15940300
2,2':6',2''-Terpyridine, 6,6'''-(1,6-hexanediyl)bis-
CID 3044372

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);bis(4-(2,6-dipyridin-2-yl-4-pyridinyl)benzenethiol)?
The IUPAC name of cobalt(2+);bis(4-(2,6-dipyridin-2-yl-4-pyridinyl)benzenethiol) (CID 139212407) is cobalt(2+);bis(4-(2,6-dipyridin-2-yl-4-pyridinyl)benzenethiol).
What is the SMILES notation for cobalt(2+);bis(4-(2,6-dipyridin-2-yl-4-pyridinyl)benzenethiol)?
The canonical SMILES for cobalt(2+);bis(4-(2,6-dipyridin-2-yl-4-pyridinyl)benzenethiol) is Sc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.Sc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.[Co+2].
What is the InChIKey of cobalt(2+);bis(4-(2,6-dipyridin-2-yl-4-pyridinyl)benzenethiol)?
The InChIKey is QVAZFRVCNCMVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H15N3S.Co/c2*25-17-9-7-15(8-10-17)16-13-20(18-5-1-3-11-22-18)24-21(14-16)19-6-2-4-12-23-19;/h2*1-14,25H;/q;;+2.
What are the key properties of cobalt(2+);bis(4-(2,6-dipyridin-2-yl-4-pyridinyl)benzenethiol)?
cobalt(2+);bis(4-(2,6-dipyridin-2-yl-4-pyridinyl)benzenethiol) has a molecular weight of 741.81 g/mol, XLogP of 10.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);bis(4-(2,6-dipyridin-2-yl-4-pyridinyl)benzenethiol) is sourced from PubChem (CID 139212407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).