1,2,5-tribromo-3,4-dimethoxy-6-[(2,3,6-tribromo-4,5-dimethoxyphenyl)methyl]benzene

C17H14Br6O4 — CID 53307609

IUPAC1,2,5-tribromo-3,4-dimethoxy-6-[(2,3,6-tribromo-4,5-dimethoxyphenyl)methyl]benzene
SMILESCOc1c(Br)c(Br)c(Cc2c(Br)c(Br)c(OC)c(OC)c2Br)c(Br)c1OC
InChIInChI=1S/C17H14Br6O4/c1-24-14-10(20)6(8(18)12(22)16(14)26-3)5-7-9(19)13(23)17(27-4)15(25-2)11(7)21/h5H2,1-4H3
InChIKeyPGGHXQFHMLFNKM-UHFFFAOYSA-N
MW761.72 g/mol
LogP7.89
Rot. Bonds6

About 1,2,5-tribromo-3,4-dimethoxy-6-[(2,3,6-tribromo-4,5-dimethoxyphenyl)methyl]benzene

1,2,5-tribromo-3,4-dimethoxy-6-[(2,3,6-tribromo-4,5-dimethoxyphenyl)methyl]benzene (PubChem CID 53307609) has the molecular formula C17H14Br6O4 and a molecular weight of 761.72 g/mol. Its IUPAC name is 1,2,5-tribromo-3,4-dimethoxy-6-[(2,3,6-tribromo-4,5-dimethoxyphenyl)methyl]benzene.

Molecular Properties

Compound Name1,2,5-tribromo-3,4-dimethoxy-6-[(2,3,6-tribromo-4,5-dimethoxyphenyl)methyl]benzene
PubChem CID53307609
Molecular FormulaC17H14Br6O4
Molecular Weight761.72 g/mol
Exact Mass755.60
IUPAC Name1,2,5-tribromo-3,4-dimethoxy-6-[(2,3,6-tribromo-4,5-dimethoxyphenyl)methyl]benzene
SMILESCOc1c(Br)c(Br)c(Cc2c(Br)c(Br)c(OC)c(OC)c2Br)c(Br)c1OC
InChIInChI=1S/C17H14Br6O4/c1-24-14-10(20)6(8(18)12(22)16(14)26-3)5-7-9(19)13(23)17(27-4)15(25-2)11(7)21/h5H2,1-4H3
InChIKeyPGGHXQFHMLFNKM-UHFFFAOYSA-N
XLogP7.89
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.72
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,5-tribromo-3,4-dimethoxy-6-[(2,3,6-tribromo-4,5-dimethoxyphenyl)methyl]benzene?
The IUPAC name of 1,2,5-tribromo-3,4-dimethoxy-6-[(2,3,6-tribromo-4,5-dimethoxyphenyl)methyl]benzene (CID 53307609) is 1,2,5-tribromo-3,4-dimethoxy-6-[(2,3,6-tribromo-4,5-dimethoxyphenyl)methyl]benzene.
What is the SMILES notation for 1,2,5-tribromo-3,4-dimethoxy-6-[(2,3,6-tribromo-4,5-dimethoxyphenyl)methyl]benzene?
The canonical SMILES for 1,2,5-tribromo-3,4-dimethoxy-6-[(2,3,6-tribromo-4,5-dimethoxyphenyl)methyl]benzene is COc1c(Br)c(Br)c(Cc2c(Br)c(Br)c(OC)c(OC)c2Br)c(Br)c1OC.
What is the InChIKey of 1,2,5-tribromo-3,4-dimethoxy-6-[(2,3,6-tribromo-4,5-dimethoxyphenyl)methyl]benzene?
The InChIKey is PGGHXQFHMLFNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br6O4/c1-24-14-10(20)6(8(18)12(22)16(14)26-3)5-7-9(19)13(23)17(27-4)15(25-2)11(7)21/h5H2,1-4H3.
What are the key properties of 1,2,5-tribromo-3,4-dimethoxy-6-[(2,3,6-tribromo-4,5-dimethoxyphenyl)methyl]benzene?
1,2,5-tribromo-3,4-dimethoxy-6-[(2,3,6-tribromo-4,5-dimethoxyphenyl)methyl]benzene has a molecular weight of 761.72 g/mol, XLogP of 7.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-tribromo-3,4-dimethoxy-6-[(2,3,6-tribromo-4,5-dimethoxyphenyl)methyl]benzene is sourced from PubChem (CID 53307609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).