bis(3,5-dibromophenol);4-pyridin-4-ylpyridine

C22H16Br4N2O2 — CID 139187304

IUPACbis(3,5-dibromophenol);4-pyridin-4-ylpyridine
SMILESOc1cc(Br)cc(Br)c1.Oc1cc(Br)cc(Br)c1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C10H8N2.2C6H4Br2O/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*7-4-1-5(8)3-6(9)2-4/h1-8H;2*1-3,9H
InChIKeyPNOUMWPMMULTCF-UHFFFAOYSA-N
MW660.00 g/mol
LogP7.98
Rot. Bonds1

About bis(3,5-dibromophenol);4-pyridin-4-ylpyridine

bis(3,5-dibromophenol);4-pyridin-4-ylpyridine (PubChem CID 139187304) has the molecular formula C22H16Br4N2O2 and a molecular weight of 660.00 g/mol. Its IUPAC name is bis(3,5-dibromophenol);4-pyridin-4-ylpyridine.

Molecular Properties

Compound Namebis(3,5-dibromophenol);4-pyridin-4-ylpyridine
PubChem CID139187304
Molecular FormulaC22H16Br4N2O2
Molecular Weight660.00 g/mol
Exact Mass655.79
IUPAC Namebis(3,5-dibromophenol);4-pyridin-4-ylpyridine
SMILESOc1cc(Br)cc(Br)c1.Oc1cc(Br)cc(Br)c1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C10H8N2.2C6H4Br2O/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*7-4-1-5(8)3-6(9)2-4/h1-8H;2*1-3,9H
InChIKeyPNOUMWPMMULTCF-UHFFFAOYSA-N
XLogP7.98
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.00
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(3,5-dibromophenol);4-pyridin-4-ylpyridine?
The IUPAC name of bis(3,5-dibromophenol);4-pyridin-4-ylpyridine (CID 139187304) is bis(3,5-dibromophenol);4-pyridin-4-ylpyridine.
What is the SMILES notation for bis(3,5-dibromophenol);4-pyridin-4-ylpyridine?
The canonical SMILES for bis(3,5-dibromophenol);4-pyridin-4-ylpyridine is Oc1cc(Br)cc(Br)c1.Oc1cc(Br)cc(Br)c1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of bis(3,5-dibromophenol);4-pyridin-4-ylpyridine?
The InChIKey is PNOUMWPMMULTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.2C6H4Br2O/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*7-4-1-5(8)3-6(9)2-4/h1-8H;2*1-3,9H.
What are the key properties of bis(3,5-dibromophenol);4-pyridin-4-ylpyridine?
bis(3,5-dibromophenol);4-pyridin-4-ylpyridine has a molecular weight of 660.00 g/mol, XLogP of 7.98, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-dibromophenol);4-pyridin-4-ylpyridine is sourced from PubChem (CID 139187304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).