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

C42H28N6S2 — CID 59217469

IUPAC4-[4-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]disulfanyl]phenyl]-2,6-dipyridin-2-ylpyridine
SMILESc1ccc(-c2cc(-c3ccc(SSc4ccc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc4)cc3)cc(-c3ccccn3)n2)nc1
InChIInChI=1S/C42H28N6S2/c1-5-21-43-35(9-1)39-25-31(26-40(47-39)36-10-2-6-22-44-36)29-13-17-33(18-14-29)49-50-34-19-15-30(16-20-34)32-27-41(37-11-3-7-23-45-37)48-42(28-32)38-12-4-8-24-46-38/h1-28H
InChIKeyGOKITFOELRGHQN-UHFFFAOYSA-N
MW680.86 g/mol
LogP10.86
Rot. Bonds9

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

4-[4-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]disulfanyl]phenyl]-2,6-dipyridin-2-ylpyridine (PubChem CID 59217469) has the molecular formula C42H28N6S2 and a molecular weight of 680.86 g/mol. Its IUPAC name is 4-[4-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]disulfanyl]phenyl]-2,6-dipyridin-2-ylpyridine.

Molecular Properties

Compound Name4-[4-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]disulfanyl]phenyl]-2,6-dipyridin-2-ylpyridine
PubChem CID59217469
Molecular FormulaC42H28N6S2
Molecular Weight680.86 g/mol
Exact Mass680.18
IUPAC Name4-[4-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]disulfanyl]phenyl]-2,6-dipyridin-2-ylpyridine
SMILESc1ccc(-c2cc(-c3ccc(SSc4ccc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc4)cc3)cc(-c3ccccn3)n2)nc1
InChIInChI=1S/C42H28N6S2/c1-5-21-43-35(9-1)39-25-31(26-40(47-39)36-10-2-6-22-44-36)29-13-17-33(18-14-29)49-50-34-19-15-30(16-20-34)32-27-41(37-11-3-7-23-45-37)48-42(28-32)38-12-4-8-24-46-38/h1-28H
InChIKeyGOKITFOELRGHQN-UHFFFAOYSA-N
XLogP10.86
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.86
LogP ≤ 510.86
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-[4-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]disulfanyl]phenyl]-2,6-dipyridin-2-ylpyridine?
The IUPAC name of 4-[4-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]disulfanyl]phenyl]-2,6-dipyridin-2-ylpyridine (CID 59217469) is 4-[4-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]disulfanyl]phenyl]-2,6-dipyridin-2-ylpyridine.
What is the SMILES notation for 4-[4-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]disulfanyl]phenyl]-2,6-dipyridin-2-ylpyridine?
The canonical SMILES for 4-[4-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]disulfanyl]phenyl]-2,6-dipyridin-2-ylpyridine is c1ccc(-c2cc(-c3ccc(SSc4ccc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc4)cc3)cc(-c3ccccn3)n2)nc1.
What is the InChIKey of 4-[4-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]disulfanyl]phenyl]-2,6-dipyridin-2-ylpyridine?
The InChIKey is GOKITFOELRGHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N6S2/c1-5-21-43-35(9-1)39-25-31(26-40(47-39)36-10-2-6-22-44-36)29-13-17-33(18-14-29)49-50-34-19-15-30(16-20-34)32-27-41(37-11-3-7-23-45-37)48-42(28-32)38-12-4-8-24-46-38/h1-28H.
What are the key properties of 4-[4-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]disulfanyl]phenyl]-2,6-dipyridin-2-ylpyridine?
4-[4-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]disulfanyl]phenyl]-2,6-dipyridin-2-ylpyridine has a molecular weight of 680.86 g/mol, XLogP of 10.86, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]disulfanyl]phenyl]-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 59217469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).