7,9-bis(3-bromophenyl)-1H-cyclopenta[a]acenaphthylene-2,8-dione

C27H14Br2O2 — CID 131749823

IUPAC7,9-bis(3-bromophenyl)-1H-cyclopenta[a]acenaphthylene-2,8-dione
SMILESO=C1C=c2cccc3c2=C(C1)C1=C(c2cccc(Br)c2)C(=O)C(c2cccc(Br)c2)=C13
InChIInChI=1S/C27H14Br2O2/c28-17-7-1-4-14(10-17)23-25-20-9-3-6-16-12-19(30)13-21(22(16)20)26(25)24(27(23)31)15-5-2-8-18(29)11-15/h1-12H,13H2
InChIKeyCOFUSULOHHGDNE-UHFFFAOYSA-N
MW530.22 g/mol
LogP5.08
Rot. Bonds2

About 7,9-bis(3-bromophenyl)-1H-cyclopenta[a]acenaphthylene-2,8-dione

7,9-bis(3-bromophenyl)-1H-cyclopenta[a]acenaphthylene-2,8-dione (PubChem CID 131749823) has the molecular formula C27H14Br2O2 and a molecular weight of 530.22 g/mol. Its IUPAC name is 7,9-bis(3-bromophenyl)-1H-cyclopenta[a]acenaphthylene-2,8-dione.

Molecular Properties

Compound Name7,9-bis(3-bromophenyl)-1H-cyclopenta[a]acenaphthylene-2,8-dione
PubChem CID131749823
Molecular FormulaC27H14Br2O2
Molecular Weight530.22 g/mol
Exact Mass527.94
IUPAC Name7,9-bis(3-bromophenyl)-1H-cyclopenta[a]acenaphthylene-2,8-dione
SMILESO=C1C=c2cccc3c2=C(C1)C1=C(c2cccc(Br)c2)C(=O)C(c2cccc(Br)c2)=C13
InChIInChI=1S/C27H14Br2O2/c28-17-7-1-4-14(10-17)23-25-20-9-3-6-16-12-19(30)13-21(22(16)20)26(25)24(27(23)31)15-5-2-8-18(29)11-15/h1-12H,13H2
InChIKeyCOFUSULOHHGDNE-UHFFFAOYSA-N
XLogP5.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.22
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-1H-cyclopenta[a]acenaphthylene-2,8-dione?
The IUPAC name of 7,9-bis(3-bromophenyl)-1H-cyclopenta[a]acenaphthylene-2,8-dione (CID 131749823) is 7,9-bis(3-bromophenyl)-1H-cyclopenta[a]acenaphthylene-2,8-dione.
What is the SMILES notation for 7,9-bis(3-bromophenyl)-1H-cyclopenta[a]acenaphthylene-2,8-dione?
The canonical SMILES for 7,9-bis(3-bromophenyl)-1H-cyclopenta[a]acenaphthylene-2,8-dione is O=C1C=c2cccc3c2=C(C1)C1=C(c2cccc(Br)c2)C(=O)C(c2cccc(Br)c2)=C13.
What is the InChIKey of 7,9-bis(3-bromophenyl)-1H-cyclopenta[a]acenaphthylene-2,8-dione?
The InChIKey is COFUSULOHHGDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14Br2O2/c28-17-7-1-4-14(10-17)23-25-20-9-3-6-16-12-19(30)13-21(22(16)20)26(25)24(27(23)31)15-5-2-8-18(29)11-15/h1-12H,13H2.
What are the key properties of 7,9-bis(3-bromophenyl)-1H-cyclopenta[a]acenaphthylene-2,8-dione?
7,9-bis(3-bromophenyl)-1H-cyclopenta[a]acenaphthylene-2,8-dione has a molecular weight of 530.22 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-bis(3-bromophenyl)-1H-cyclopenta[a]acenaphthylene-2,8-dione is sourced from PubChem (CID 131749823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).