1,7-dibromoperylene

C20H10Br2 — CID 5220369

IUPAC1,7-dibromoperylene
SMILESBrc1ccc2cccc3c4c(Br)ccc5cccc(c1c23)c54
InChIInChI=1S/C20H10Br2/c21-15-10-8-12-4-2-6-14-18(12)19(15)13-5-1-3-11-7-9-16(22)20(14)17(11)13/h1-10H
InChIKeyNJHWUYSMTWJVAF-UHFFFAOYSA-N
MW410.11 g/mol
LogP7.26
Rot. Bonds

About 1,7-dibromoperylene

1,7-dibromoperylene (PubChem CID 5220369) has the molecular formula C20H10Br2 and a molecular weight of 410.11 g/mol. Its IUPAC name is 1,7-dibromoperylene.

Molecular Properties

Compound Name1,7-dibromoperylene
PubChem CID5220369
Molecular FormulaC20H10Br2
Molecular Weight410.11 g/mol
Exact Mass407.91
IUPAC Name1,7-dibromoperylene
SMILESBrc1ccc2cccc3c4c(Br)ccc5cccc(c1c23)c54
InChIInChI=1S/C20H10Br2/c21-15-10-8-12-4-2-6-14-18(12)19(15)13-5-1-3-11-7-9-16(22)20(14)17(11)13/h1-10H
InChIKeyNJHWUYSMTWJVAF-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 1,7-dibromoperylene?
The IUPAC name of 1,7-dibromoperylene (CID 5220369) is 1,7-dibromoperylene.
What is the SMILES notation for 1,7-dibromoperylene?
The canonical SMILES for 1,7-dibromoperylene is Brc1ccc2cccc3c4c(Br)ccc5cccc(c1c23)c54.
What is the InChIKey of 1,7-dibromoperylene?
The InChIKey is NJHWUYSMTWJVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Br2/c21-15-10-8-12-4-2-6-14-18(12)19(15)13-5-1-3-11-7-9-16(22)20(14)17(11)13/h1-10H.
What are the key properties of 1,7-dibromoperylene?
1,7-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 1,7-dibromoperylene is sourced from PubChem (CID 5220369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).