2,5-dibromo-1,6-diphenylhexane-1,6-dione

C18H16Br2O2 — CID 2762432

IUPAC2,5-dibromo-1,6-diphenylhexane-1,6-dione
SMILESO=C(c1ccccc1)C(Br)CCC(Br)C(=O)c1ccccc1
InChIInChI=1S/C18H16Br2O2/c19-15(17(21)13-7-3-1-4-8-13)11-12-16(20)18(22)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2
InChIKeyCYMCSOQEVOCQBZ-UHFFFAOYSA-N
MW424.13 g/mol
LogP5.06
Rot. Bonds7

About 2,5-dibromo-1,6-diphenylhexane-1,6-dione

2,5-dibromo-1,6-diphenylhexane-1,6-dione (PubChem CID 2762432) has the molecular formula C18H16Br2O2 and a molecular weight of 424.13 g/mol. Its IUPAC name is 2,5-dibromo-1,6-diphenylhexane-1,6-dione.

Molecular Properties

Compound Name2,5-dibromo-1,6-diphenylhexane-1,6-dione
PubChem CID2762432
Molecular FormulaC18H16Br2O2
Molecular Weight424.13 g/mol
Exact Mass421.95
IUPAC Name2,5-dibromo-1,6-diphenylhexane-1,6-dione
SMILESO=C(c1ccccc1)C(Br)CCC(Br)C(=O)c1ccccc1
InChIInChI=1S/C18H16Br2O2/c19-15(17(21)13-7-3-1-4-8-13)11-12-16(20)18(22)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2
InChIKeyCYMCSOQEVOCQBZ-UHFFFAOYSA-N
XLogP5.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.13
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-bromo-3-chloro-1-phenylpropan-1-one
CID 98590199
2-bromo-3-cyclopentyl-1-phenylpropan-1-one
CID 11808108
2-bromo-1-phenylpropan-1-one;ethane
CID 91095802
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
3-bromo-2,4-dioxo-4-phenylbutanoic acid
CID 142761729
(4S)-4-amino-5-oxo-5-phenylpentanoic acid
CID 95949821
4-bromo-5-(3-chlorophenyl)-5-oxopentanoic acid
CID 10357765
5-hydroxy-2-methyl-1-phenylpentan-1-one
CID 67106278
2-bromo-1,3,5-triphenylpentane-1,5-dione
CID 13250146
(3S)-3-bromo-N,N-dibutyl-4-oxo-4-phenylbutanamide
CID 129383719
2,4-dichloro-1-phenylbutan-1-one
CID 19063902
4-amino-2-hydroxy-1-phenylbutan-1-one
CID 57182499

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-1,6-diphenylhexane-1,6-dione?
The IUPAC name of 2,5-dibromo-1,6-diphenylhexane-1,6-dione (CID 2762432) is 2,5-dibromo-1,6-diphenylhexane-1,6-dione.
What is the SMILES notation for 2,5-dibromo-1,6-diphenylhexane-1,6-dione?
The canonical SMILES for 2,5-dibromo-1,6-diphenylhexane-1,6-dione is O=C(c1ccccc1)C(Br)CCC(Br)C(=O)c1ccccc1.
What is the InChIKey of 2,5-dibromo-1,6-diphenylhexane-1,6-dione?
The InChIKey is CYMCSOQEVOCQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br2O2/c19-15(17(21)13-7-3-1-4-8-13)11-12-16(20)18(22)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2.
What are the key properties of 2,5-dibromo-1,6-diphenylhexane-1,6-dione?
2,5-dibromo-1,6-diphenylhexane-1,6-dione has a molecular weight of 424.13 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-1,6-diphenylhexane-1,6-dione is sourced from PubChem (CID 2762432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).