11-bromobenzo[b]triphenylene-9,14-dione

C22H11BrO2 — CID 58151206

IUPAC11-bromobenzo[b]triphenylene-9,14-dione
SMILESO=C1c2ccc(Br)cc2C(=O)c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C22H11BrO2/c23-12-9-10-17-18(11-12)22(25)20-16-8-4-2-6-14(16)13-5-1-3-7-15(13)19(20)21(17)24/h1-11H
InChIKeyUDTSYCOMAFDZDB-UHFFFAOYSA-N
MW387.23 g/mol
LogP5.53
Rot. Bonds

About 11-bromobenzo[b]triphenylene-9,14-dione

11-bromobenzo[b]triphenylene-9,14-dione (PubChem CID 58151206) has the molecular formula C22H11BrO2 and a molecular weight of 387.23 g/mol. Its IUPAC name is 11-bromobenzo[b]triphenylene-9,14-dione.

Molecular Properties

Compound Name11-bromobenzo[b]triphenylene-9,14-dione
PubChem CID58151206
Molecular FormulaC22H11BrO2
Molecular Weight387.23 g/mol
Exact Mass385.99
IUPAC Name11-bromobenzo[b]triphenylene-9,14-dione
SMILESO=C1c2ccc(Br)cc2C(=O)c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C22H11BrO2/c23-12-9-10-17-18(11-12)22(25)20-16-8-4-2-6-14(16)13-5-1-3-7-15(13)19(20)21(17)24/h1-11H
InChIKeyUDTSYCOMAFDZDB-UHFFFAOYSA-N
XLogP5.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.23
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-bromobenzo[b]triphenylene-9,14-dione?
The IUPAC name of 11-bromobenzo[b]triphenylene-9,14-dione (CID 58151206) is 11-bromobenzo[b]triphenylene-9,14-dione.
What is the SMILES notation for 11-bromobenzo[b]triphenylene-9,14-dione?
The canonical SMILES for 11-bromobenzo[b]triphenylene-9,14-dione is O=C1c2ccc(Br)cc2C(=O)c2c1c1ccccc1c1ccccc21.
What is the InChIKey of 11-bromobenzo[b]triphenylene-9,14-dione?
The InChIKey is UDTSYCOMAFDZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11BrO2/c23-12-9-10-17-18(11-12)22(25)20-16-8-4-2-6-14(16)13-5-1-3-7-15(13)19(20)21(17)24/h1-11H.
What are the key properties of 11-bromobenzo[b]triphenylene-9,14-dione?
11-bromobenzo[b]triphenylene-9,14-dione has a molecular weight of 387.23 g/mol, XLogP of 5.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromobenzo[b]triphenylene-9,14-dione is sourced from PubChem (CID 58151206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).