benzene;ethane;methoxymethane;1,2,3,4,5-pentabromo-6-ethylbenzene;1,2,3,4,5-pentabromo-6-methylbenzene

C25H26Br10O — CID 160573115

IUPACbenzene;ethane;methoxymethane;1,2,3,4,5-pentabromo-6-ethylbenzene;1,2,3,4,5-pentabromo-6-methylbenzene
SMILESCC.CCc1c(Br)c(Br)c(Br)c(Br)c1Br.COC.Cc1c(Br)c(Br)c(Br)c(Br)c1Br.c1ccccc1
InChIInChI=1S/C8H5Br5.C7H3Br5.C6H6.C2H6O.C2H6/c1-2-3-4(9)6(11)8(13)7(12)5(3)10;1-2-3(8)5(10)7(12)6(11)4(2)9;1-2-4-6-5-3-1;1-3-2;1-2/h2H2,1H3;1H3;1-6H;1-2H3;1-2H3
InChIKeyRAUKBUBWTZMFJI-UHFFFAOYSA-N
MW1141.52 g/mol
LogP14.84
Rot. Bonds1

About benzene;ethane;methoxymethane;1,2,3,4,5-pentabromo-6-ethylbenzene;1,2,3,4,5-pentabromo-6-methylbenzene

benzene;ethane;methoxymethane;1,2,3,4,5-pentabromo-6-ethylbenzene;1,2,3,4,5-pentabromo-6-methylbenzene (PubChem CID 160573115) has the molecular formula C25H26Br10O and a molecular weight of 1141.52 g/mol. Its IUPAC name is benzene;ethane;methoxymethane;1,2,3,4,5-pentabromo-6-ethylbenzene;1,2,3,4,5-pentabromo-6-methylbenzene.

Molecular Properties

Compound Namebenzene;ethane;methoxymethane;1,2,3,4,5-pentabromo-6-ethylbenzene;1,2,3,4,5-pentabromo-6-methylbenzene
PubChem CID160573115
Molecular FormulaC25H26Br10O
Molecular Weight1141.52 g/mol
Exact Mass1131.38
IUPAC Namebenzene;ethane;methoxymethane;1,2,3,4,5-pentabromo-6-ethylbenzene;1,2,3,4,5-pentabromo-6-methylbenzene
SMILESCC.CCc1c(Br)c(Br)c(Br)c(Br)c1Br.COC.Cc1c(Br)c(Br)c(Br)c(Br)c1Br.c1ccccc1
InChIInChI=1S/C8H5Br5.C7H3Br5.C6H6.C2H6O.C2H6/c1-2-3-4(9)6(11)8(13)7(12)5(3)10;1-2-3(8)5(10)7(12)6(11)4(2)9;1-2-4-6-5-3-1;1-3-2;1-2/h2H2,1H3;1H3;1-6H;1-2H3;1-2H3
InChIKeyRAUKBUBWTZMFJI-UHFFFAOYSA-N
XLogP14.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001141.52
LogP ≤ 514.84
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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Related Compounds

2,2',4,5,5'-Pentabromobiphenyl
CID 49996
2,3,4,5-Tetrabromobiphenyl
CID 189285
2,3,4,6-Tetrabromobiphenyl
CID 153879
2,3,3',4,4',5-Hexabromobiphenyl
CID 119134
2,3,4,5,6-Pentabromobiphenyl
CID 154298
2,2',4,4',5-Pentabromobiphenyl
CID 157767
2,2',3,4,5,6-Hexabromobiphenyl
CID 22023651
Pbb 118
CID 107888
2,2',3,4,5',6-Hexabromobiphenyl
CID 153888
2,2',3,4,6-Pentabromobiphenyl
CID 154409
2,2',4,5,6'-Pentabromobiphenyl
CID 154465
2,2',3,4,4',5-Hexabromobiphenyl
CID 154478

Frequently Asked Questions

What is the IUPAC name of benzene;ethane;methoxymethane;1,2,3,4,5-pentabromo-6-ethylbenzene;1,2,3,4,5-pentabromo-6-methylbenzene?
The IUPAC name of benzene;ethane;methoxymethane;1,2,3,4,5-pentabromo-6-ethylbenzene;1,2,3,4,5-pentabromo-6-methylbenzene (CID 160573115) is benzene;ethane;methoxymethane;1,2,3,4,5-pentabromo-6-ethylbenzene;1,2,3,4,5-pentabromo-6-methylbenzene.
What is the SMILES notation for benzene;ethane;methoxymethane;1,2,3,4,5-pentabromo-6-ethylbenzene;1,2,3,4,5-pentabromo-6-methylbenzene?
The canonical SMILES for benzene;ethane;methoxymethane;1,2,3,4,5-pentabromo-6-ethylbenzene;1,2,3,4,5-pentabromo-6-methylbenzene is CC.CCc1c(Br)c(Br)c(Br)c(Br)c1Br.COC.Cc1c(Br)c(Br)c(Br)c(Br)c1Br.c1ccccc1.
What is the InChIKey of benzene;ethane;methoxymethane;1,2,3,4,5-pentabromo-6-ethylbenzene;1,2,3,4,5-pentabromo-6-methylbenzene?
The InChIKey is RAUKBUBWTZMFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br5.C7H3Br5.C6H6.C2H6O.C2H6/c1-2-3-4(9)6(11)8(13)7(12)5(3)10;1-2-3(8)5(10)7(12)6(11)4(2)9;1-2-4-6-5-3-1;1-3-2;1-2/h2H2,1H3;1H3;1-6H;1-2H3;1-2H3.
What are the key properties of benzene;ethane;methoxymethane;1,2,3,4,5-pentabromo-6-ethylbenzene;1,2,3,4,5-pentabromo-6-methylbenzene?
benzene;ethane;methoxymethane;1,2,3,4,5-pentabromo-6-ethylbenzene;1,2,3,4,5-pentabromo-6-methylbenzene has a molecular weight of 1141.52 g/mol, XLogP of 14.84, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;methoxymethane;1,2,3,4,5-pentabromo-6-ethylbenzene;1,2,3,4,5-pentabromo-6-methylbenzene is sourced from PubChem (CID 160573115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).