3,9-dibromoperylene

C20H10Br2 — CID 11825735

IUPAC3,9-dibromoperylene
SMILESBrc1ccc2c3cccc4c(Br)ccc(c5cccc1c52)c43
InChIInChI=1S/C20H10Br2/c21-17-9-8-14-12-4-2-6-16-18(22)10-7-13(20(12)16)11-3-1-5-15(17)19(11)14/h1-10H
InChIKeyIPLAQSRFBRURHW-UHFFFAOYSA-N
MW410.11 g/mol
LogP7.26
Rot. Bonds

About 3,9-dibromoperylene

3,9-dibromoperylene (PubChem CID 11825735) has the molecular formula C20H10Br2 and a molecular weight of 410.11 g/mol. Its IUPAC name is 3,9-dibromoperylene.

Molecular Properties

Compound Name3,9-dibromoperylene
PubChem CID11825735
Molecular FormulaC20H10Br2
Molecular Weight410.11 g/mol
Exact Mass407.91
IUPAC Name3,9-dibromoperylene
SMILESBrc1ccc2c3cccc4c(Br)ccc(c5cccc1c52)c43
InChIInChI=1S/C20H10Br2/c21-17-9-8-14-12-4-2-6-16-18(22)10-7-13(20(12)16)11-3-1-5-15(17)19(11)14/h1-10H
InChIKeyIPLAQSRFBRURHW-UHFFFAOYSA-N
XLogP7.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.11
LogP ≤ 57.26
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 3,9-dibromoperylene?
The IUPAC name of 3,9-dibromoperylene (CID 11825735) is 3,9-dibromoperylene.
What is the SMILES notation for 3,9-dibromoperylene?
The canonical SMILES for 3,9-dibromoperylene is Brc1ccc2c3cccc4c(Br)ccc(c5cccc1c52)c43.
What is the InChIKey of 3,9-dibromoperylene?
The InChIKey is IPLAQSRFBRURHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Br2/c21-17-9-8-14-12-4-2-6-16-18(22)10-7-13(20(12)16)11-3-1-5-15(17)19(11)14/h1-10H.
What are the key properties of 3,9-dibromoperylene?
3,9-dibromoperylene has a molecular weight of 410.11 g/mol, XLogP of 7.26, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dibromoperylene is sourced from PubChem (CID 11825735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).