1,4-dibromo-2-[bromo-(3-bromophenyl)methyl]-5-methylbenzene

C14H10Br4 — CID 81470930

IUPAC1,4-dibromo-2-[bromo-(3-bromophenyl)methyl]-5-methylbenzene
SMILESCc1cc(Br)c(C(Br)c2cccc(Br)c2)cc1Br
InChIInChI=1S/C14H10Br4/c1-8-5-13(17)11(7-12(8)16)14(18)9-3-2-4-10(15)6-9/h2-7,14H,1H3
InChIKeyNWRCEBLENNOTBJ-UHFFFAOYSA-N
MW497.85 g/mol
LogP6.77
Rot. Bonds2

About 1,4-dibromo-2-[bromo-(3-bromophenyl)methyl]-5-methylbenzene

1,4-dibromo-2-[bromo-(3-bromophenyl)methyl]-5-methylbenzene (PubChem CID 81470930) has the molecular formula C14H10Br4 and a molecular weight of 497.85 g/mol. Its IUPAC name is 1,4-dibromo-2-[bromo-(3-bromophenyl)methyl]-5-methylbenzene.

Molecular Properties

Compound Name1,4-dibromo-2-[bromo-(3-bromophenyl)methyl]-5-methylbenzene
PubChem CID81470930
Molecular FormulaC14H10Br4
Molecular Weight497.85 g/mol
Exact Mass493.75
IUPAC Name1,4-dibromo-2-[bromo-(3-bromophenyl)methyl]-5-methylbenzene
SMILESCc1cc(Br)c(C(Br)c2cccc(Br)c2)cc1Br
InChIInChI=1S/C14H10Br4/c1-8-5-13(17)11(7-12(8)16)14(18)9-3-2-4-10(15)6-9/h2-7,14H,1H3
InChIKeyNWRCEBLENNOTBJ-UHFFFAOYSA-N
XLogP6.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.85
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,4-dibromo-2-[bromo-(3-bromophenyl)methyl]-5-methylbenzene with MolForge

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

Launch Full Analysis

Related Compounds

1-bromo-5-[bromo-(3-bromophenyl)methyl]-4-methoxy-2-methylbenzene
CID 65432224
1,4-dibromo-2-[bromo-(3-bromo-5-chlorophenyl)methyl]-5-methylbenzene
CID 114020889
1,4-dibromo-2-[bromo-(4-bromo-2-fluorophenyl)methyl]-5-methylbenzene
CID 81474119
4-[bromo-(3-bromophenyl)methyl]-1-fluoro-2-methylbenzene
CID 79746903
1-bromo-5-[bromo-(3-bromophenyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396388
1,4-dibromo-2-[bromo-(4-bromo-2,6-difluorophenyl)methyl]-5-methylbenzene
CID 81470322
1,4-dibromo-2-[chloro-(3-fluorophenyl)methyl]-5-methylbenzene
CID 81473803
1,4-dibromo-2-[chloro-(3-iodophenyl)methyl]-5-methylbenzene
CID 81472849
3-bromo-2-[bromo-(3-bromophenyl)methyl]-5-methylthiophene
CID 65278245
1,4-dibromo-2-[bromo-(2,4-dichlorophenyl)methyl]-5-methylbenzene
CID 81474218
1,4-dibromo-2-[bromo-(2-fluoro-4-methylphenyl)methyl]-5-methylbenzene
CID 81470622
1,4-dibromo-2-(1-bromo-2-methylpropyl)-5-methylbenzene
CID 81474215

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2-[bromo-(3-bromophenyl)methyl]-5-methylbenzene?
The IUPAC name of 1,4-dibromo-2-[bromo-(3-bromophenyl)methyl]-5-methylbenzene (CID 81470930) is 1,4-dibromo-2-[bromo-(3-bromophenyl)methyl]-5-methylbenzene.
What is the SMILES notation for 1,4-dibromo-2-[bromo-(3-bromophenyl)methyl]-5-methylbenzene?
The canonical SMILES for 1,4-dibromo-2-[bromo-(3-bromophenyl)methyl]-5-methylbenzene is Cc1cc(Br)c(C(Br)c2cccc(Br)c2)cc1Br.
What is the InChIKey of 1,4-dibromo-2-[bromo-(3-bromophenyl)methyl]-5-methylbenzene?
The InChIKey is NWRCEBLENNOTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br4/c1-8-5-13(17)11(7-12(8)16)14(18)9-3-2-4-10(15)6-9/h2-7,14H,1H3.
What are the key properties of 1,4-dibromo-2-[bromo-(3-bromophenyl)methyl]-5-methylbenzene?
1,4-dibromo-2-[bromo-(3-bromophenyl)methyl]-5-methylbenzene has a molecular weight of 497.85 g/mol, XLogP of 6.77, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2-[bromo-(3-bromophenyl)methyl]-5-methylbenzene is sourced from PubChem (CID 81470930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).