3,6-dibromobenzo[b]triphenylene

C22H12Br2 — CID 155269401

IUPAC3,6-dibromobenzo[b]triphenylene
SMILESBrc1ccc2c(c1)c1cc(Br)ccc1c1cc3ccccc3cc21
InChIInChI=1S/C22H12Br2/c23-15-5-7-17-19-9-13-3-1-2-4-14(13)10-20(19)18-8-6-16(24)12-22(18)21(17)11-15/h1-12H
InChIKeyPEDKINZMTSAHRZ-UHFFFAOYSA-N
MW436.15 g/mol
LogP7.82
Rot. Bonds

About 3,6-dibromobenzo[b]triphenylene

3,6-dibromobenzo[b]triphenylene (PubChem CID 155269401) has the molecular formula C22H12Br2 and a molecular weight of 436.15 g/mol. Its IUPAC name is 3,6-dibromobenzo[b]triphenylene.

Molecular Properties

Compound Name3,6-dibromobenzo[b]triphenylene
PubChem CID155269401
Molecular FormulaC22H12Br2
Molecular Weight436.15 g/mol
Exact Mass433.93
IUPAC Name3,6-dibromobenzo[b]triphenylene
SMILESBrc1ccc2c(c1)c1cc(Br)ccc1c1cc3ccccc3cc21
InChIInChI=1S/C22H12Br2/c23-15-5-7-17-19-9-13-3-1-2-4-14(13)10-20(19)18-8-6-16(24)12-22(18)21(17)11-15/h1-12H
InChIKeyPEDKINZMTSAHRZ-UHFFFAOYSA-N
XLogP7.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.15
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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 3,6-dibromobenzo[b]triphenylene?
The IUPAC name of 3,6-dibromobenzo[b]triphenylene (CID 155269401) is 3,6-dibromobenzo[b]triphenylene.
What is the SMILES notation for 3,6-dibromobenzo[b]triphenylene?
The canonical SMILES for 3,6-dibromobenzo[b]triphenylene is Brc1ccc2c(c1)c1cc(Br)ccc1c1cc3ccccc3cc21.
What is the InChIKey of 3,6-dibromobenzo[b]triphenylene?
The InChIKey is PEDKINZMTSAHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Br2/c23-15-5-7-17-19-9-13-3-1-2-4-14(13)10-20(19)18-8-6-16(24)12-22(18)21(17)11-15/h1-12H.
What are the key properties of 3,6-dibromobenzo[b]triphenylene?
3,6-dibromobenzo[b]triphenylene has a molecular weight of 436.15 g/mol, XLogP of 7.82, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromobenzo[b]triphenylene is sourced from PubChem (CID 155269401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).