3,6-dibromobenzo[a]phenalen-7-one

C17H8Br2O — CID 172800935

IUPAC3,6-dibromobenzo[a]phenalen-7-one
SMILESO=C1c2ccccc2-c2ccc(Br)c3ccc(Br)c1c23
InChIInChI=1S/C17H8Br2O/c18-13-7-5-10-9-3-1-2-4-11(9)17(20)16-14(19)8-6-12(13)15(10)16/h1-8H
InChIKeyQVUMDBZBMUBYIX-UHFFFAOYSA-N
MW388.06 g/mol
LogP5.58
Rot. Bonds

About 3,6-dibromobenzo[a]phenalen-7-one

3,6-dibromobenzo[a]phenalen-7-one (PubChem CID 172800935) has the molecular formula C17H8Br2O and a molecular weight of 388.06 g/mol. Its IUPAC name is 3,6-dibromobenzo[a]phenalen-7-one.

Molecular Properties

Compound Name3,6-dibromobenzo[a]phenalen-7-one
PubChem CID172800935
Molecular FormulaC17H8Br2O
Molecular Weight388.06 g/mol
Exact Mass385.89
IUPAC Name3,6-dibromobenzo[a]phenalen-7-one
SMILESO=C1c2ccccc2-c2ccc(Br)c3ccc(Br)c1c23
InChIInChI=1S/C17H8Br2O/c18-13-7-5-10-9-3-1-2-4-11(9)17(20)16-14(19)8-6-12(13)15(10)16/h1-8H
InChIKeyQVUMDBZBMUBYIX-UHFFFAOYSA-N
XLogP5.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.06
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,8-dibromobenzo[a]anthracene-7,12-dione
CID 66959056
nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,22,24,26,28(32),29,33-hexadecaene-12,21-dione
CID 8317
phenanthrene-9,10-dione
CID 6763
4-bromobenzo[c]fluoren-7-one
CID 162470570
8-bromobenzo[a]anthracene-7,12-dione;4,8-dibromobenzo[a]anthracene-7,12-dione
CID 160743910
CID 118898551
CID 118898551
2-bromo-1-(methylamino)anthracene-9,10-dione
CID 19897935
3,10-dibromo-1,7-bis(2-phenylphenyl)perylene
CID 155342209
1-bromo-4-(4-bromonaphthalen-1-yl)naphthalene
CID 4530279
3-bromofluoranthene;8-bromofluoranthene
CID 174507222
N-(3-bromo-7-oxobenzo[a]phenalen-9-yl)benzamide
CID 163426846
1-bromo-7-chlorofluoren-9-one
CID 132938805

Frequently Asked Questions

What is the IUPAC name of 3,6-dibromobenzo[a]phenalen-7-one?
The IUPAC name of 3,6-dibromobenzo[a]phenalen-7-one (CID 172800935) is 3,6-dibromobenzo[a]phenalen-7-one.
What is the SMILES notation for 3,6-dibromobenzo[a]phenalen-7-one?
The canonical SMILES for 3,6-dibromobenzo[a]phenalen-7-one is O=C1c2ccccc2-c2ccc(Br)c3ccc(Br)c1c23.
What is the InChIKey of 3,6-dibromobenzo[a]phenalen-7-one?
The InChIKey is QVUMDBZBMUBYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Br2O/c18-13-7-5-10-9-3-1-2-4-11(9)17(20)16-14(19)8-6-12(13)15(10)16/h1-8H.
What are the key properties of 3,6-dibromobenzo[a]phenalen-7-one?
3,6-dibromobenzo[a]phenalen-7-one has a molecular weight of 388.06 g/mol, XLogP of 5.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromobenzo[a]phenalen-7-one is sourced from PubChem (CID 172800935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).