1,2,3,4,5-pentabromo-6-(2,3,4-tribromo-5,6-dimethylphenyl)benzene

C14H6Br8 — CID 87674124

IUPAC1,2,3,4,5-pentabromo-6-(2,3,4-tribromo-5,6-dimethylphenyl)benzene
SMILESCc1c(C)c(-c2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c1Br
InChIInChI=1S/C14H6Br8/c1-3-4(2)7(15)11(19)8(16)5(3)6-9(17)12(20)14(22)13(21)10(6)18/h1-2H3
InChIKeyZBWOXRYQSKSUQF-UHFFFAOYSA-N
MW813.43 g/mol
LogP10.07
Rot. Bonds1

About 1,2,3,4,5-pentabromo-6-(2,3,4-tribromo-5,6-dimethylphenyl)benzene

1,2,3,4,5-pentabromo-6-(2,3,4-tribromo-5,6-dimethylphenyl)benzene (PubChem CID 87674124) has the molecular formula C14H6Br8 and a molecular weight of 813.43 g/mol. Its IUPAC name is 1,2,3,4,5-pentabromo-6-(2,3,4-tribromo-5,6-dimethylphenyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentabromo-6-(2,3,4-tribromo-5,6-dimethylphenyl)benzene
PubChem CID87674124
Molecular FormulaC14H6Br8
Molecular Weight813.43 g/mol
Exact Mass805.39
IUPAC Name1,2,3,4,5-pentabromo-6-(2,3,4-tribromo-5,6-dimethylphenyl)benzene
SMILESCc1c(C)c(-c2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c1Br
InChIInChI=1S/C14H6Br8/c1-3-4(2)7(15)11(19)8(16)5(3)6-9(17)12(20)14(22)13(21)10(6)18/h1-2H3
InChIKeyZBWOXRYQSKSUQF-UHFFFAOYSA-N
XLogP10.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.43
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentabromo-6-(2,3,4-tribromo-5,6-dimethylphenyl)benzene?
The IUPAC name of 1,2,3,4,5-pentabromo-6-(2,3,4-tribromo-5,6-dimethylphenyl)benzene (CID 87674124) is 1,2,3,4,5-pentabromo-6-(2,3,4-tribromo-5,6-dimethylphenyl)benzene.
What is the SMILES notation for 1,2,3,4,5-pentabromo-6-(2,3,4-tribromo-5,6-dimethylphenyl)benzene?
The canonical SMILES for 1,2,3,4,5-pentabromo-6-(2,3,4-tribromo-5,6-dimethylphenyl)benzene is Cc1c(C)c(-c2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c1Br.
What is the InChIKey of 1,2,3,4,5-pentabromo-6-(2,3,4-tribromo-5,6-dimethylphenyl)benzene?
The InChIKey is ZBWOXRYQSKSUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Br8/c1-3-4(2)7(15)11(19)8(16)5(3)6-9(17)12(20)14(22)13(21)10(6)18/h1-2H3.
What are the key properties of 1,2,3,4,5-pentabromo-6-(2,3,4-tribromo-5,6-dimethylphenyl)benzene?
1,2,3,4,5-pentabromo-6-(2,3,4-tribromo-5,6-dimethylphenyl)benzene has a molecular weight of 813.43 g/mol, XLogP of 10.07, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentabromo-6-(2,3,4-tribromo-5,6-dimethylphenyl)benzene is sourced from PubChem (CID 87674124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).