2-[2,5-bis(bromomethyl)phenyl]-1,3-bis(bromomethyl)benzene

C16H14Br4 — CID 166117763

IUPAC2-[2,5-bis(bromomethyl)phenyl]-1,3-bis(bromomethyl)benzene
SMILESBrCc1ccc(CBr)c(-c2c(CBr)cccc2CBr)c1
InChIInChI=1S/C16H14Br4/c17-7-11-4-5-12(8-18)15(6-11)16-13(9-19)2-1-3-14(16)10-20/h1-6H,7-10H2
InChIKeyBUHHCJNZGFACRB-UHFFFAOYSA-N
MW525.90 g/mol
LogP6.93
Rot. Bonds5

About 2-[2,5-bis(bromomethyl)phenyl]-1,3-bis(bromomethyl)benzene

2-[2,5-bis(bromomethyl)phenyl]-1,3-bis(bromomethyl)benzene (PubChem CID 166117763) has the molecular formula C16H14Br4 and a molecular weight of 525.90 g/mol. Its IUPAC name is 2-[2,5-bis(bromomethyl)phenyl]-1,3-bis(bromomethyl)benzene.

Molecular Properties

Compound Name2-[2,5-bis(bromomethyl)phenyl]-1,3-bis(bromomethyl)benzene
PubChem CID166117763
Molecular FormulaC16H14Br4
Molecular Weight525.90 g/mol
Exact Mass521.78
IUPAC Name2-[2,5-bis(bromomethyl)phenyl]-1,3-bis(bromomethyl)benzene
SMILESBrCc1ccc(CBr)c(-c2c(CBr)cccc2CBr)c1
InChIInChI=1S/C16H14Br4/c17-7-11-4-5-12(8-18)15(6-11)16-13(9-19)2-1-3-14(16)10-20/h1-6H,7-10H2
InChIKeyBUHHCJNZGFACRB-UHFFFAOYSA-N
XLogP6.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.90
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[2,5-bis(bromomethyl)phenyl]-1,3-bis(bromomethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-bis(bromomethyl)phenyl]-1,3-bis(bromomethyl)benzene?
The IUPAC name of 2-[2,5-bis(bromomethyl)phenyl]-1,3-bis(bromomethyl)benzene (CID 166117763) is 2-[2,5-bis(bromomethyl)phenyl]-1,3-bis(bromomethyl)benzene.
What is the SMILES notation for 2-[2,5-bis(bromomethyl)phenyl]-1,3-bis(bromomethyl)benzene?
The canonical SMILES for 2-[2,5-bis(bromomethyl)phenyl]-1,3-bis(bromomethyl)benzene is BrCc1ccc(CBr)c(-c2c(CBr)cccc2CBr)c1.
What is the InChIKey of 2-[2,5-bis(bromomethyl)phenyl]-1,3-bis(bromomethyl)benzene?
The InChIKey is BUHHCJNZGFACRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br4/c17-7-11-4-5-12(8-18)15(6-11)16-13(9-19)2-1-3-14(16)10-20/h1-6H,7-10H2.
What are the key properties of 2-[2,5-bis(bromomethyl)phenyl]-1,3-bis(bromomethyl)benzene?
2-[2,5-bis(bromomethyl)phenyl]-1,3-bis(bromomethyl)benzene has a molecular weight of 525.90 g/mol, XLogP of 6.93, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-bis(bromomethyl)phenyl]-1,3-bis(bromomethyl)benzene is sourced from PubChem (CID 166117763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).