10-bromo-10-(10-oxo-9H-anthracen-9-yl)anthracen-9-one

C28H17BrO2 — CID 134937659

IUPAC10-bromo-10-(10-oxo-9H-anthracen-9-yl)anthracen-9-one
SMILESO=C1c2ccccc2C(C2(Br)c3ccccc3C(=O)c3ccccc32)c2ccccc21
InChIInChI=1S/C28H17BrO2/c29-28(23-15-7-5-13-21(23)27(31)22-14-6-8-16-24(22)28)25-17-9-1-3-11-19(17)26(30)20-12-4-2-10-18(20)25/h1-16,25H
InChIKeyKIIRJJBWGVEMHD-UHFFFAOYSA-N
MW465.35 g/mol
LogP6.25
Rot. Bonds1

About 10-bromo-10-(10-oxo-9H-anthracen-9-yl)anthracen-9-one

10-bromo-10-(10-oxo-9H-anthracen-9-yl)anthracen-9-one (PubChem CID 134937659) has the molecular formula C28H17BrO2 and a molecular weight of 465.35 g/mol. Its IUPAC name is 10-bromo-10-(10-oxo-9H-anthracen-9-yl)anthracen-9-one.

Molecular Properties

Compound Name10-bromo-10-(10-oxo-9H-anthracen-9-yl)anthracen-9-one
PubChem CID134937659
Molecular FormulaC28H17BrO2
Molecular Weight465.35 g/mol
Exact Mass464.04
IUPAC Name10-bromo-10-(10-oxo-9H-anthracen-9-yl)anthracen-9-one
SMILESO=C1c2ccccc2C(C2(Br)c3ccccc3C(=O)c3ccccc32)c2ccccc21
InChIInChI=1S/C28H17BrO2/c29-28(23-15-7-5-13-21(23)27(31)22-14-6-8-16-24(22)28)25-17-9-1-3-11-19(17)26(30)20-12-4-2-10-18(20)25/h1-16,25H
InChIKeyKIIRJJBWGVEMHD-UHFFFAOYSA-N
XLogP6.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.35
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-10-(10-oxo-9H-anthracen-9-yl)anthracen-9-one?
The IUPAC name of 10-bromo-10-(10-oxo-9H-anthracen-9-yl)anthracen-9-one (CID 134937659) is 10-bromo-10-(10-oxo-9H-anthracen-9-yl)anthracen-9-one.
What is the SMILES notation for 10-bromo-10-(10-oxo-9H-anthracen-9-yl)anthracen-9-one?
The canonical SMILES for 10-bromo-10-(10-oxo-9H-anthracen-9-yl)anthracen-9-one is O=C1c2ccccc2C(C2(Br)c3ccccc3C(=O)c3ccccc32)c2ccccc21.
What is the InChIKey of 10-bromo-10-(10-oxo-9H-anthracen-9-yl)anthracen-9-one?
The InChIKey is KIIRJJBWGVEMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17BrO2/c29-28(23-15-7-5-13-21(23)27(31)22-14-6-8-16-24(22)28)25-17-9-1-3-11-19(17)26(30)20-12-4-2-10-18(20)25/h1-16,25H.
What are the key properties of 10-bromo-10-(10-oxo-9H-anthracen-9-yl)anthracen-9-one?
10-bromo-10-(10-oxo-9H-anthracen-9-yl)anthracen-9-one has a molecular weight of 465.35 g/mol, XLogP of 6.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-10-(10-oxo-9H-anthracen-9-yl)anthracen-9-one is sourced from PubChem (CID 134937659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).