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

C12Br10 — CID 26164

IUPAC1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenyl)benzene
SMILESBrc1c(Br)c(Br)c(-c2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br
InChIInChI=1S/C12Br10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16
InChIKeyAQPHBYQUCKHJLT-UHFFFAOYSA-N
MW943.17 g/mol
LogP10.98
Rot. Bonds1

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

1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenyl)benzene (PubChem CID 26164) has the molecular formula C12Br10 and a molecular weight of 943.17 g/mol. Its IUPAC name is 1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenyl)benzene
PubChem CID26164
Molecular FormulaC12Br10
Molecular Weight943.17 g/mol
Exact Mass933.18
IUPAC Name1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenyl)benzene
SMILESBrc1c(Br)c(Br)c(-c2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br
InChIInChI=1S/C12Br10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16
InChIKeyAQPHBYQUCKHJLT-UHFFFAOYSA-N
XLogP10.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.17
LogP ≤ 510.98
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
Pentabromoethylbenzene
CID 6800
Octabromobiphenyl
CID 3032840
2,2',4,5'-Tetrabromobiphenyl
CID 591320
2,2',4,5,5'-Pentabromobiphenyl
CID 49996
2,2',3,3',4,4'-Hexabromobiphenyl
CID 154482
2,4,5-Tribromobiphenyl
CID 189283
2,2',3,4,4',5,5'-Heptabromobiphenyl
CID 49972

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenyl)benzene?
The IUPAC name of 1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenyl)benzene (CID 26164) is 1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenyl)benzene.
What is the SMILES notation for 1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenyl)benzene?
The canonical SMILES for 1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenyl)benzene is Brc1c(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-(2,3,4,5,6-pentabromophenyl)benzene?
The InChIKey is AQPHBYQUCKHJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12Br10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16.
What are the key properties of 1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenyl)benzene?
1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenyl)benzene has a molecular weight of 943.17 g/mol, XLogP of 10.98, 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-(2,3,4,5,6-pentabromophenyl)benzene is sourced from PubChem (CID 26164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).