7,9-bis(3-bromophenyl)cyclopenta[a]acenaphthylen-8-one

C27H14Br2O — CID 118038191

IUPAC7,9-bis(3-bromophenyl)cyclopenta[a]acenaphthylen-8-one
SMILESO=C1C(c2cccc(Br)c2)=C2C(=C1c1cccc(Br)c1)c1cccc3cccc2c13
InChIInChI=1S/C27H14Br2O/c28-18-9-1-7-16(13-18)23-25-20-11-3-5-15-6-4-12-21(22(15)20)26(25)24(27(23)30)17-8-2-10-19(29)14-17/h1-14H
InChIKeyJCFKFJGPESVYAT-UHFFFAOYSA-N
MW514.22 g/mol
LogP7.78
Rot. Bonds2

About 7,9-bis(3-bromophenyl)cyclopenta[a]acenaphthylen-8-one

7,9-bis(3-bromophenyl)cyclopenta[a]acenaphthylen-8-one (PubChem CID 118038191) has the molecular formula C27H14Br2O and a molecular weight of 514.22 g/mol. Its IUPAC name is 7,9-bis(3-bromophenyl)cyclopenta[a]acenaphthylen-8-one.

Molecular Properties

Compound Name7,9-bis(3-bromophenyl)cyclopenta[a]acenaphthylen-8-one
PubChem CID118038191
Molecular FormulaC27H14Br2O
Molecular Weight514.22 g/mol
Exact Mass511.94
IUPAC Name7,9-bis(3-bromophenyl)cyclopenta[a]acenaphthylen-8-one
SMILESO=C1C(c2cccc(Br)c2)=C2C(=C1c1cccc(Br)c1)c1cccc3cccc2c13
InChIInChI=1S/C27H14Br2O/c28-18-9-1-7-16(13-18)23-25-20-11-3-5-15-6-4-12-21(22(15)20)26(25)24(27(23)30)17-8-2-10-19(29)14-17/h1-14H
InChIKeyJCFKFJGPESVYAT-UHFFFAOYSA-N
XLogP7.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.22
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,9-bis(3-bromophenyl)cyclopenta[a]acenaphthylen-8-one?
The IUPAC name of 7,9-bis(3-bromophenyl)cyclopenta[a]acenaphthylen-8-one (CID 118038191) is 7,9-bis(3-bromophenyl)cyclopenta[a]acenaphthylen-8-one.
What is the SMILES notation for 7,9-bis(3-bromophenyl)cyclopenta[a]acenaphthylen-8-one?
The canonical SMILES for 7,9-bis(3-bromophenyl)cyclopenta[a]acenaphthylen-8-one is O=C1C(c2cccc(Br)c2)=C2C(=C1c1cccc(Br)c1)c1cccc3cccc2c13.
What is the InChIKey of 7,9-bis(3-bromophenyl)cyclopenta[a]acenaphthylen-8-one?
The InChIKey is JCFKFJGPESVYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14Br2O/c28-18-9-1-7-16(13-18)23-25-20-11-3-5-15-6-4-12-21(22(15)20)26(25)24(27(23)30)17-8-2-10-19(29)14-17/h1-14H.
What are the key properties of 7,9-bis(3-bromophenyl)cyclopenta[a]acenaphthylen-8-one?
7,9-bis(3-bromophenyl)cyclopenta[a]acenaphthylen-8-one has a molecular weight of 514.22 g/mol, XLogP of 7.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-bis(3-bromophenyl)cyclopenta[a]acenaphthylen-8-one is sourced from PubChem (CID 118038191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).