4-[(2,6-dipyridin-2-yl-4-pyridinyl)disulfanyl]-2,6-dipyridin-2-ylpyridine

C30H20N6S2 — CID 58881376

IUPAC4-[(2,6-dipyridin-2-yl-4-pyridinyl)disulfanyl]-2,6-dipyridin-2-ylpyridine
SMILESc1ccc(-c2cc(SSc3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc(-c3ccccn3)n2)nc1
InChIInChI=1S/C30H20N6S2/c1-5-13-31-23(9-1)27-17-21(18-28(35-27)24-10-2-6-14-32-24)37-38-22-19-29(25-11-3-7-15-33-25)36-30(20-22)26-12-4-8-16-34-26/h1-20H
InChIKeyBEIVKVGQDVMODN-UHFFFAOYSA-N
MW528.67 g/mol
LogP7.52
Rot. Bonds7

About 4-[(2,6-dipyridin-2-yl-4-pyridinyl)disulfanyl]-2,6-dipyridin-2-ylpyridine

4-[(2,6-dipyridin-2-yl-4-pyridinyl)disulfanyl]-2,6-dipyridin-2-ylpyridine (PubChem CID 58881376) has the molecular formula C30H20N6S2 and a molecular weight of 528.67 g/mol. Its IUPAC name is 4-[(2,6-dipyridin-2-yl-4-pyridinyl)disulfanyl]-2,6-dipyridin-2-ylpyridine.

Molecular Properties

Compound Name4-[(2,6-dipyridin-2-yl-4-pyridinyl)disulfanyl]-2,6-dipyridin-2-ylpyridine
PubChem CID58881376
Molecular FormulaC30H20N6S2
Molecular Weight528.67 g/mol
Exact Mass528.12
IUPAC Name4-[(2,6-dipyridin-2-yl-4-pyridinyl)disulfanyl]-2,6-dipyridin-2-ylpyridine
SMILESc1ccc(-c2cc(SSc3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc(-c3ccccn3)n2)nc1
InChIInChI=1S/C30H20N6S2/c1-5-13-31-23(9-1)27-17-21(18-28(35-27)24-10-2-6-14-32-24)37-38-22-19-29(25-11-3-7-15-33-25)36-30(20-22)26-12-4-8-16-34-26/h1-20H
InChIKeyBEIVKVGQDVMODN-UHFFFAOYSA-N
XLogP7.52
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.67
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dipyridin-2-yl-4-pyridinyl)disulfanyl]-2,6-dipyridin-2-ylpyridine?
The IUPAC name of 4-[(2,6-dipyridin-2-yl-4-pyridinyl)disulfanyl]-2,6-dipyridin-2-ylpyridine (CID 58881376) is 4-[(2,6-dipyridin-2-yl-4-pyridinyl)disulfanyl]-2,6-dipyridin-2-ylpyridine.
What is the SMILES notation for 4-[(2,6-dipyridin-2-yl-4-pyridinyl)disulfanyl]-2,6-dipyridin-2-ylpyridine?
The canonical SMILES for 4-[(2,6-dipyridin-2-yl-4-pyridinyl)disulfanyl]-2,6-dipyridin-2-ylpyridine is c1ccc(-c2cc(SSc3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc(-c3ccccn3)n2)nc1.
What is the InChIKey of 4-[(2,6-dipyridin-2-yl-4-pyridinyl)disulfanyl]-2,6-dipyridin-2-ylpyridine?
The InChIKey is BEIVKVGQDVMODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N6S2/c1-5-13-31-23(9-1)27-17-21(18-28(35-27)24-10-2-6-14-32-24)37-38-22-19-29(25-11-3-7-15-33-25)36-30(20-22)26-12-4-8-16-34-26/h1-20H.
What are the key properties of 4-[(2,6-dipyridin-2-yl-4-pyridinyl)disulfanyl]-2,6-dipyridin-2-ylpyridine?
4-[(2,6-dipyridin-2-yl-4-pyridinyl)disulfanyl]-2,6-dipyridin-2-ylpyridine has a molecular weight of 528.67 g/mol, XLogP of 7.52, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dipyridin-2-yl-4-pyridinyl)disulfanyl]-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 58881376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).