2,7-dibromophenanthrene-9,10-dione

C28H12Br4O4 — CID 159425513

IUPAC2,7-dibromophenanthrene-9,10-dione
SMILESO=C1C(=O)c2cc(Br)ccc2-c2ccc(Br)cc21.O=C1C(=O)c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/2C14H6Br2O2/c2*15-7-1-3-9-10-4-2-8(16)6-12(10)14(18)13(17)11(9)5-7/h2*1-6H
InChIKeyLQHJRHJDEIYLSM-UHFFFAOYSA-N
MW732.02 g/mol
LogP8.52
Rot. Bonds

About 2,7-dibromophenanthrene-9,10-dione

2,7-dibromophenanthrene-9,10-dione (PubChem CID 159425513) has the molecular formula C28H12Br4O4 and a molecular weight of 732.02 g/mol. Its IUPAC name is 2,7-dibromophenanthrene-9,10-dione.

Molecular Properties

Compound Name2,7-dibromophenanthrene-9,10-dione
PubChem CID159425513
Molecular FormulaC28H12Br4O4
Molecular Weight732.02 g/mol
Exact Mass727.75
IUPAC Name2,7-dibromophenanthrene-9,10-dione
SMILESO=C1C(=O)c2cc(Br)ccc2-c2ccc(Br)cc21.O=C1C(=O)c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/2C14H6Br2O2/c2*15-7-1-3-9-10-4-2-8(16)6-12(10)14(18)13(17)11(9)5-7/h2*1-6H
InChIKeyLQHJRHJDEIYLSM-UHFFFAOYSA-N
XLogP8.52
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.02
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-bromo-6-hydroxyphenanthrene-9,10-dione
CID 67151152
2-bromotetracene-5,12-dione
CID 15745128
7-bromoindeno[1,2-c]pyridin-5-one
CID 19093448
9-bromobenzo[a]phenalen-7-one
CID 118565290
6-bromo-9-oxofluorene-2-carbaldehyde
CID 15661410
2-bromo-10-methylideneanthracen-9-one
CID 89197821
11-bromobenzo[b]triphenylene-9,14-dione
CID 58151206
2-bromofluoren-9-one;oxolane
CID 175333740
2-bromo-6-methoxyanthracene-9,10-dione
CID 138963377
6-bromo-2-chloro-3-methylnaphthalene-1,4-dione
CID 70291332
2,7-dibromo-9-sulfinylfluorene
CID 134924114
2,7-dibromo-4-methoxyfluoren-9-one
CID 175173621

Frequently Asked Questions

What is the IUPAC name of 2,7-dibromophenanthrene-9,10-dione?
The IUPAC name of 2,7-dibromophenanthrene-9,10-dione (CID 159425513) is 2,7-dibromophenanthrene-9,10-dione.
What is the SMILES notation for 2,7-dibromophenanthrene-9,10-dione?
The canonical SMILES for 2,7-dibromophenanthrene-9,10-dione is O=C1C(=O)c2cc(Br)ccc2-c2ccc(Br)cc21.O=C1C(=O)c2cc(Br)ccc2-c2ccc(Br)cc21.
What is the InChIKey of 2,7-dibromophenanthrene-9,10-dione?
The InChIKey is LQHJRHJDEIYLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H6Br2O2/c2*15-7-1-3-9-10-4-2-8(16)6-12(10)14(18)13(17)11(9)5-7/h2*1-6H.
What are the key properties of 2,7-dibromophenanthrene-9,10-dione?
2,7-dibromophenanthrene-9,10-dione has a molecular weight of 732.02 g/mol, XLogP of 8.52, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromophenanthrene-9,10-dione is sourced from PubChem (CID 159425513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).