1,2,3,4,5-pentabromo-6-(2,3,5,6-tetrabromo-4-methylphenyl)benzene

C13H3Br9 — CID 58352120

IUPAC1,2,3,4,5-pentabromo-6-(2,3,5,6-tetrabromo-4-methylphenyl)benzene
SMILESCc1c(Br)c(Br)c(-c2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br
InChIInChI=1S/C13H3Br9/c1-2-5(14)7(16)3(8(17)6(2)15)4-9(18)11(20)13(22)12(21)10(4)19/h1H3
InChIKeyMYDJGQZYPXWTMF-UHFFFAOYSA-N
MW878.30 g/mol
LogP10.52
Rot. Bonds1

About 1,2,3,4,5-pentabromo-6-(2,3,5,6-tetrabromo-4-methylphenyl)benzene

1,2,3,4,5-pentabromo-6-(2,3,5,6-tetrabromo-4-methylphenyl)benzene (PubChem CID 58352120) has the molecular formula C13H3Br9 and a molecular weight of 878.30 g/mol. Its IUPAC name is 1,2,3,4,5-pentabromo-6-(2,3,5,6-tetrabromo-4-methylphenyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentabromo-6-(2,3,5,6-tetrabromo-4-methylphenyl)benzene
PubChem CID58352120
Molecular FormulaC13H3Br9
Molecular Weight878.30 g/mol
Exact Mass869.29
IUPAC Name1,2,3,4,5-pentabromo-6-(2,3,5,6-tetrabromo-4-methylphenyl)benzene
SMILESCc1c(Br)c(Br)c(-c2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br
InChIInChI=1S/C13H3Br9/c1-2-5(14)7(16)3(8(17)6(2)15)4-9(18)11(20)13(22)12(21)10(4)19/h1H3
InChIKeyMYDJGQZYPXWTMF-UHFFFAOYSA-N
XLogP10.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.30
LogP ≤ 510.52
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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Related Compounds

2,3,3',4,4',5'-Hexabromobiphenyl
CID 158629
Pbb 153
CID 42948
Pentabromotoluene
CID 6906
Decabromodiphenylethane
CID 10985889
2,2',3,3',4,4',5,6,6'-Nonabromobiphenyl
CID 34004
Decabromobiphenyl
CID 26164
2,2',4,5,5'-Pentabromobiphenyl
CID 49996
Pentabromoethylbenzene
CID 6800
2,4,5-Tribromobiphenyl
CID 189283
2,2',3,4,4',5,5'-Heptabromobiphenyl
CID 49972
2,2',3,3',4,4',5,5'-Octabromobiphenyl
CID 119294
2,2',3,3',4,4',5,5',6-Nonabromobiphenyl
CID 154397

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentabromo-6-(2,3,5,6-tetrabromo-4-methylphenyl)benzene?
The IUPAC name of 1,2,3,4,5-pentabromo-6-(2,3,5,6-tetrabromo-4-methylphenyl)benzene (CID 58352120) is 1,2,3,4,5-pentabromo-6-(2,3,5,6-tetrabromo-4-methylphenyl)benzene.
What is the SMILES notation for 1,2,3,4,5-pentabromo-6-(2,3,5,6-tetrabromo-4-methylphenyl)benzene?
The canonical SMILES for 1,2,3,4,5-pentabromo-6-(2,3,5,6-tetrabromo-4-methylphenyl)benzene is Cc1c(Br)c(Br)c(-c2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br.
What is the InChIKey of 1,2,3,4,5-pentabromo-6-(2,3,5,6-tetrabromo-4-methylphenyl)benzene?
The InChIKey is MYDJGQZYPXWTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H3Br9/c1-2-5(14)7(16)3(8(17)6(2)15)4-9(18)11(20)13(22)12(21)10(4)19/h1H3.
What are the key properties of 1,2,3,4,5-pentabromo-6-(2,3,5,6-tetrabromo-4-methylphenyl)benzene?
1,2,3,4,5-pentabromo-6-(2,3,5,6-tetrabromo-4-methylphenyl)benzene has a molecular weight of 878.30 g/mol, XLogP of 10.52, 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-(2,3,5,6-tetrabromo-4-methylphenyl)benzene is sourced from PubChem (CID 58352120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).