1-bromo-8-(4-chlorophenyl)pyrene

C22H12BrCl — CID 87625817

IUPAC1-bromo-8-(4-chlorophenyl)pyrene
SMILESClc1ccc(-c2ccc3ccc4ccc(Br)c5ccc2c3c45)cc1
InChIInChI=1S/C22H12BrCl/c23-20-12-6-15-2-1-14-5-9-17(13-3-7-16(24)8-4-13)18-10-11-19(20)22(15)21(14)18/h1-12H
InChIKeyZQEZLVYSYCQRDR-UHFFFAOYSA-N
MW391.70 g/mol
LogP7.67
Rot. Bonds1

About 1-bromo-8-(4-chlorophenyl)pyrene

1-bromo-8-(4-chlorophenyl)pyrene (PubChem CID 87625817) has the molecular formula C22H12BrCl and a molecular weight of 391.70 g/mol. Its IUPAC name is 1-bromo-8-(4-chlorophenyl)pyrene.

Molecular Properties

Compound Name1-bromo-8-(4-chlorophenyl)pyrene
PubChem CID87625817
Molecular FormulaC22H12BrCl
Molecular Weight391.70 g/mol
Exact Mass389.98
IUPAC Name1-bromo-8-(4-chlorophenyl)pyrene
SMILESClc1ccc(-c2ccc3ccc4ccc(Br)c5ccc2c3c45)cc1
InChIInChI=1S/C22H12BrCl/c23-20-12-6-15-2-1-14-5-9-17(13-3-7-16(24)8-4-13)18-10-11-19(20)22(15)21(14)18/h1-12H
InChIKeyZQEZLVYSYCQRDR-UHFFFAOYSA-N
XLogP7.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.70
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-8-(4-chlorophenyl)pyrene?
The IUPAC name of 1-bromo-8-(4-chlorophenyl)pyrene (CID 87625817) is 1-bromo-8-(4-chlorophenyl)pyrene.
What is the SMILES notation for 1-bromo-8-(4-chlorophenyl)pyrene?
The canonical SMILES for 1-bromo-8-(4-chlorophenyl)pyrene is Clc1ccc(-c2ccc3ccc4ccc(Br)c5ccc2c3c45)cc1.
What is the InChIKey of 1-bromo-8-(4-chlorophenyl)pyrene?
The InChIKey is ZQEZLVYSYCQRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12BrCl/c23-20-12-6-15-2-1-14-5-9-17(13-3-7-16(24)8-4-13)18-10-11-19(20)22(15)21(14)18/h1-12H.
What are the key properties of 1-bromo-8-(4-chlorophenyl)pyrene?
1-bromo-8-(4-chlorophenyl)pyrene has a molecular weight of 391.70 g/mol, XLogP of 7.67, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-8-(4-chlorophenyl)pyrene is sourced from PubChem (CID 87625817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).