2-[4-[2,5-bis(bromomethyl)phenyl]phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole

C26H24Br2N2O — CID 100918659

IUPAC2-[4-[2,5-bis(bromomethyl)phenyl]phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4cc(CBr)ccc4CBr)cc3)o2)cc1
InChIInChI=1S/C26H24Br2N2O/c1-26(2,3)22-12-10-20(11-13-22)25-30-29-24(31-25)19-8-6-18(7-9-19)23-14-17(15-27)4-5-21(23)16-28/h4-14H,15-16H2,1-3H3
InChIKeyNLMFUZBHIMVWLC-UHFFFAOYSA-N
MW540.30 g/mol
LogP8.16
Rot. Bonds5

About 2-[4-[2,5-bis(bromomethyl)phenyl]phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole

2-[4-[2,5-bis(bromomethyl)phenyl]phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole (PubChem CID 100918659) has the molecular formula C26H24Br2N2O and a molecular weight of 540.30 g/mol. Its IUPAC name is 2-[4-[2,5-bis(bromomethyl)phenyl]phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[2,5-bis(bromomethyl)phenyl]phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
PubChem CID100918659
Molecular FormulaC26H24Br2N2O
Molecular Weight540.30 g/mol
Exact Mass538.03
IUPAC Name2-[4-[2,5-bis(bromomethyl)phenyl]phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4cc(CBr)ccc4CBr)cc3)o2)cc1
InChIInChI=1S/C26H24Br2N2O/c1-26(2,3)22-12-10-20(11-13-22)25-30-29-24(31-25)19-8-6-18(7-9-19)23-14-17(15-27)4-5-21(23)16-28/h4-14H,15-16H2,1-3H3
InChIKeyNLMFUZBHIMVWLC-UHFFFAOYSA-N
XLogP8.16
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.30
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,5-bis(bromomethyl)phenyl]phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[2,5-bis(bromomethyl)phenyl]phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole (CID 100918659) is 2-[4-[2,5-bis(bromomethyl)phenyl]phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[2,5-bis(bromomethyl)phenyl]phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[2,5-bis(bromomethyl)phenyl]phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole is CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4cc(CBr)ccc4CBr)cc3)o2)cc1.
What is the InChIKey of 2-[4-[2,5-bis(bromomethyl)phenyl]phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole?
The InChIKey is NLMFUZBHIMVWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Br2N2O/c1-26(2,3)22-12-10-20(11-13-22)25-30-29-24(31-25)19-8-6-18(7-9-19)23-14-17(15-27)4-5-21(23)16-28/h4-14H,15-16H2,1-3H3.
What are the key properties of 2-[4-[2,5-bis(bromomethyl)phenyl]phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole?
2-[4-[2,5-bis(bromomethyl)phenyl]phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole has a molecular weight of 540.30 g/mol, XLogP of 8.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,5-bis(bromomethyl)phenyl]phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 100918659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).