1,8-dibromo-4-chloropyrene

C16H7Br2Cl — CID 162349674

IUPAC1,8-dibromo-4-chloropyrene
SMILESClc1cc2ccc(Br)c3ccc4c(Br)ccc1c4c23
InChIInChI=1S/C16H7Br2Cl/c17-12-5-1-8-7-14(19)11-4-6-13(18)10-3-2-9(12)15(8)16(10)11/h1-7H
InChIKeyJUHMQPYWADUVQM-UHFFFAOYSA-N
MW394.49 g/mol
LogP6.76
Rot. Bonds

About 1,8-dibromo-4-chloropyrene

1,8-dibromo-4-chloropyrene (PubChem CID 162349674) has the molecular formula C16H7Br2Cl and a molecular weight of 394.49 g/mol. Its IUPAC name is 1,8-dibromo-4-chloropyrene.

Molecular Properties

Compound Name1,8-dibromo-4-chloropyrene
PubChem CID162349674
Molecular FormulaC16H7Br2Cl
Molecular Weight394.49 g/mol
Exact Mass391.86
IUPAC Name1,8-dibromo-4-chloropyrene
SMILESClc1cc2ccc(Br)c3ccc4c(Br)ccc1c4c23
InChIInChI=1S/C16H7Br2Cl/c17-12-5-1-8-7-14(19)11-4-6-13(18)10-3-2-9(12)15(8)16(10)11/h1-7H
InChIKeyJUHMQPYWADUVQM-UHFFFAOYSA-N
XLogP6.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 56.76
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 1,8-dibromo-4-chloropyrene?
The IUPAC name of 1,8-dibromo-4-chloropyrene (CID 162349674) is 1,8-dibromo-4-chloropyrene.
What is the SMILES notation for 1,8-dibromo-4-chloropyrene?
The canonical SMILES for 1,8-dibromo-4-chloropyrene is Clc1cc2ccc(Br)c3ccc4c(Br)ccc1c4c23.
What is the InChIKey of 1,8-dibromo-4-chloropyrene?
The InChIKey is JUHMQPYWADUVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7Br2Cl/c17-12-5-1-8-7-14(19)11-4-6-13(18)10-3-2-9(12)15(8)16(10)11/h1-7H.
What are the key properties of 1,8-dibromo-4-chloropyrene?
1,8-dibromo-4-chloropyrene has a molecular weight of 394.49 g/mol, XLogP of 6.76, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dibromo-4-chloropyrene is sourced from PubChem (CID 162349674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).