8-bromobenzo[a]anthracene-7,12-dione;4,8-dibromobenzo[a]anthracene-7,12-dione

C36H17Br3O4 — CID 160743910

IUPAC8-bromobenzo[a]anthracene-7,12-dione;4,8-dibromobenzo[a]anthracene-7,12-dione
SMILESO=C1c2ccc3c(Br)cccc3c2C(=O)c2cccc(Br)c21.O=C1c2ccc3ccccc3c2C(=O)c2cccc(Br)c21
InChIInChI=1S/C18H8Br2O2.C18H9BrO2/c19-13-5-1-3-10-9(13)7-8-12-15(10)17(21)11-4-2-6-14(20)16(11)18(12)22;19-14-7-3-6-12-16(14)18(21)13-9-8-10-4-1-2-5-11(10)15(13)17(12)20/h1-8H;1-9H
InChIKeyRVYDVVJPZWFUTG-UHFFFAOYSA-N
MW753.24 g/mol
LogP9.52
Rot. Bonds

About 8-bromobenzo[a]anthracene-7,12-dione;4,8-dibromobenzo[a]anthracene-7,12-dione

8-bromobenzo[a]anthracene-7,12-dione;4,8-dibromobenzo[a]anthracene-7,12-dione (PubChem CID 160743910) has the molecular formula C36H17Br3O4 and a molecular weight of 753.24 g/mol. Its IUPAC name is 8-bromobenzo[a]anthracene-7,12-dione;4,8-dibromobenzo[a]anthracene-7,12-dione.

Molecular Properties

Compound Name8-bromobenzo[a]anthracene-7,12-dione;4,8-dibromobenzo[a]anthracene-7,12-dione
PubChem CID160743910
Molecular FormulaC36H17Br3O4
Molecular Weight753.24 g/mol
Exact Mass749.87
IUPAC Name8-bromobenzo[a]anthracene-7,12-dione;4,8-dibromobenzo[a]anthracene-7,12-dione
SMILESO=C1c2ccc3c(Br)cccc3c2C(=O)c2cccc(Br)c21.O=C1c2ccc3ccccc3c2C(=O)c2cccc(Br)c21
InChIInChI=1S/C18H8Br2O2.C18H9BrO2/c19-13-5-1-3-10-9(13)7-8-12-15(10)17(21)11-4-2-6-14(20)16(11)18(12)22;19-14-7-3-6-12-16(14)18(21)13-9-8-10-4-1-2-5-11(10)15(13)17(12)20/h1-8H;1-9H
InChIKeyRVYDVVJPZWFUTG-UHFFFAOYSA-N
XLogP9.52
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.24
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

4,8-dibromobenzo[a]anthracene-7,12-dione
CID 66959056
4-bromobenzo[c]fluoren-7-one
CID 162470570
benzo[c]fluoren-7-one
CID 22413
2-bromo-1-naphthalen-1-ylnaphthalene
CID 620109
2,3-dimethoxyphenanthrene-1,4-dione
CID 14003225
1-phenylbenzo[c]phenanthrene-5,6-dione
CID 10892989
8,9,10,11-tetradeuteriobenzo[a]anthracene-7,12-dione
CID 169434082
6-bromobenzo[e][2]benzofuran-1,3-dione
CID 87755748
3,6-dibromobenzo[a]phenalen-7-one
CID 172800935
3-(1,2,4-trioxophenanthren-3-yl)phenanthrene-1,2,4-trione
CID 10343512
2-(2-bromonaphthalen-1-yl)phenol
CID 122642120
2-bromo-1-(7-bromonaphthalen-1-yl)naphthalene
CID 139178070

Frequently Asked Questions

What is the IUPAC name of 8-bromobenzo[a]anthracene-7,12-dione;4,8-dibromobenzo[a]anthracene-7,12-dione?
The IUPAC name of 8-bromobenzo[a]anthracene-7,12-dione;4,8-dibromobenzo[a]anthracene-7,12-dione (CID 160743910) is 8-bromobenzo[a]anthracene-7,12-dione;4,8-dibromobenzo[a]anthracene-7,12-dione.
What is the SMILES notation for 8-bromobenzo[a]anthracene-7,12-dione;4,8-dibromobenzo[a]anthracene-7,12-dione?
The canonical SMILES for 8-bromobenzo[a]anthracene-7,12-dione;4,8-dibromobenzo[a]anthracene-7,12-dione is O=C1c2ccc3c(Br)cccc3c2C(=O)c2cccc(Br)c21.O=C1c2ccc3ccccc3c2C(=O)c2cccc(Br)c21.
What is the InChIKey of 8-bromobenzo[a]anthracene-7,12-dione;4,8-dibromobenzo[a]anthracene-7,12-dione?
The InChIKey is RVYDVVJPZWFUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Br2O2.C18H9BrO2/c19-13-5-1-3-10-9(13)7-8-12-15(10)17(21)11-4-2-6-14(20)16(11)18(12)22;19-14-7-3-6-12-16(14)18(21)13-9-8-10-4-1-2-5-11(10)15(13)17(12)20/h1-8H;1-9H.
What are the key properties of 8-bromobenzo[a]anthracene-7,12-dione;4,8-dibromobenzo[a]anthracene-7,12-dione?
8-bromobenzo[a]anthracene-7,12-dione;4,8-dibromobenzo[a]anthracene-7,12-dione has a molecular weight of 753.24 g/mol, XLogP of 9.52, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromobenzo[a]anthracene-7,12-dione;4,8-dibromobenzo[a]anthracene-7,12-dione is sourced from PubChem (CID 160743910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).