1,2,3,4,5-pentabromo-6-[2-(2,4,6-tribromophenyl)ethyl]benzene

C14H6Br8 — CID 10887330

IUPAC1,2,3,4,5-pentabromo-6-[2-(2,4,6-tribromophenyl)ethyl]benzene
SMILESBrc1cc(Br)c(CCc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1
InChIInChI=1S/C14H6Br8/c15-5-3-8(16)6(9(17)4-5)1-2-7-10(18)12(20)14(22)13(21)11(7)19/h3-4H,1-2H2
InChIKeyUDMXHULDXNGMGN-UHFFFAOYSA-N
MW813.43 g/mol
LogP9.57
Rot. Bonds3

About 1,2,3,4,5-pentabromo-6-[2-(2,4,6-tribromophenyl)ethyl]benzene

1,2,3,4,5-pentabromo-6-[2-(2,4,6-tribromophenyl)ethyl]benzene (PubChem CID 10887330) 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-(2,4,6-tribromophenyl)ethyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentabromo-6-[2-(2,4,6-tribromophenyl)ethyl]benzene
PubChem CID10887330
Molecular FormulaC14H6Br8
Molecular Weight813.43 g/mol
Exact Mass805.39
IUPAC Name1,2,3,4,5-pentabromo-6-[2-(2,4,6-tribromophenyl)ethyl]benzene
SMILESBrc1cc(Br)c(CCc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1
InChIInChI=1S/C14H6Br8/c15-5-3-8(16)6(9(17)4-5)1-2-7-10(18)12(20)14(22)13(21)11(7)19/h3-4H,1-2H2
InChIKeyUDMXHULDXNGMGN-UHFFFAOYSA-N
XLogP9.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.43
LogP ≤ 59.57
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-(2,4,6-tribromophenyl)ethyl]benzene?
The IUPAC name of 1,2,3,4,5-pentabromo-6-[2-(2,4,6-tribromophenyl)ethyl]benzene (CID 10887330) is 1,2,3,4,5-pentabromo-6-[2-(2,4,6-tribromophenyl)ethyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentabromo-6-[2-(2,4,6-tribromophenyl)ethyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentabromo-6-[2-(2,4,6-tribromophenyl)ethyl]benzene is Brc1cc(Br)c(CCc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1.
What is the InChIKey of 1,2,3,4,5-pentabromo-6-[2-(2,4,6-tribromophenyl)ethyl]benzene?
The InChIKey is UDMXHULDXNGMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Br8/c15-5-3-8(16)6(9(17)4-5)1-2-7-10(18)12(20)14(22)13(21)11(7)19/h3-4H,1-2H2.
What are the key properties of 1,2,3,4,5-pentabromo-6-[2-(2,4,6-tribromophenyl)ethyl]benzene?
1,2,3,4,5-pentabromo-6-[2-(2,4,6-tribromophenyl)ethyl]benzene has a molecular weight of 813.43 g/mol, XLogP of 9.57, 3 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-(2,4,6-tribromophenyl)ethyl]benzene is sourced from PubChem (CID 10887330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).