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

C12Br10O — CID 14410

IUPAC1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenoxy)benzene
SMILESBrc1c(Br)c(Br)c(Oc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br
InChIInChI=1S/C12Br10O/c13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21)5(17)2(14)6(18)10(12)22
InChIKeyWHHGLZMJPXIBIX-UHFFFAOYSA-N
MW959.17 g/mol
LogP11.10
Rot. Bonds2

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

1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenoxy)benzene (PubChem CID 14410) has the molecular formula C12Br10O and a molecular weight of 959.17 g/mol. Its IUPAC name is 1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenoxy)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenoxy)benzene
PubChem CID14410
Molecular FormulaC12Br10O
Molecular Weight959.17 g/mol
Exact Mass949.18
IUPAC Name1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenoxy)benzene
SMILESBrc1c(Br)c(Br)c(Oc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br
InChIInChI=1S/C12Br10O/c13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21)5(17)2(14)6(18)10(12)22
InChIKeyWHHGLZMJPXIBIX-UHFFFAOYSA-N
XLogP11.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.17
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(2,3,4,5,6-pentabromophenoxy)benzene?
The IUPAC name of 1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenoxy)benzene (CID 14410) is 1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenoxy)benzene.
What is the SMILES notation for 1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenoxy)benzene?
The canonical SMILES for 1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenoxy)benzene is Brc1c(Br)c(Br)c(Oc2c(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-pentabromophenoxy)benzene?
The InChIKey is WHHGLZMJPXIBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12Br10O/c13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21)5(17)2(14)6(18)10(12)22.
What are the key properties of 1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenoxy)benzene?
1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenoxy)benzene has a molecular weight of 959.17 g/mol, XLogP of 11.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenoxy)benzene is sourced from PubChem (CID 14410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).