3-bromo-1,6-bis(4-fluorophenyl)pyrene

C28H15BrF2 — CID 86643023

IUPAC3-bromo-1,6-bis(4-fluorophenyl)pyrene
SMILESFc1ccc(-c2ccc3ccc4c(-c5ccc(F)cc5)cc(Br)c5ccc2c3c54)cc1
InChIInChI=1S/C28H15BrF2/c29-26-15-25(17-3-9-20(31)10-4-17)23-12-6-18-5-11-21(16-1-7-19(30)8-2-16)22-13-14-24(26)28(23)27(18)22/h1-15H
InChIKeyKCDZVMPALWIVRO-UHFFFAOYSA-N
MW469.33 g/mol
LogP8.96
Rot. Bonds2

About 3-bromo-1,6-bis(4-fluorophenyl)pyrene

3-bromo-1,6-bis(4-fluorophenyl)pyrene (PubChem CID 86643023) has the molecular formula C28H15BrF2 and a molecular weight of 469.33 g/mol. Its IUPAC name is 3-bromo-1,6-bis(4-fluorophenyl)pyrene.

Molecular Properties

Compound Name3-bromo-1,6-bis(4-fluorophenyl)pyrene
PubChem CID86643023
Molecular FormulaC28H15BrF2
Molecular Weight469.33 g/mol
Exact Mass468.03
IUPAC Name3-bromo-1,6-bis(4-fluorophenyl)pyrene
SMILESFc1ccc(-c2ccc3ccc4c(-c5ccc(F)cc5)cc(Br)c5ccc2c3c54)cc1
InChIInChI=1S/C28H15BrF2/c29-26-15-25(17-3-9-20(31)10-4-17)23-12-6-18-5-11-21(16-1-7-19(30)8-2-16)22-13-14-24(26)28(23)27(18)22/h1-15H
InChIKeyKCDZVMPALWIVRO-UHFFFAOYSA-N
XLogP8.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.33
LogP ≤ 58.96
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 3-bromo-1,6-bis(4-fluorophenyl)pyrene?
The IUPAC name of 3-bromo-1,6-bis(4-fluorophenyl)pyrene (CID 86643023) is 3-bromo-1,6-bis(4-fluorophenyl)pyrene.
What is the SMILES notation for 3-bromo-1,6-bis(4-fluorophenyl)pyrene?
The canonical SMILES for 3-bromo-1,6-bis(4-fluorophenyl)pyrene is Fc1ccc(-c2ccc3ccc4c(-c5ccc(F)cc5)cc(Br)c5ccc2c3c54)cc1.
What is the InChIKey of 3-bromo-1,6-bis(4-fluorophenyl)pyrene?
The InChIKey is KCDZVMPALWIVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15BrF2/c29-26-15-25(17-3-9-20(31)10-4-17)23-12-6-18-5-11-21(16-1-7-19(30)8-2-16)22-13-14-24(26)28(23)27(18)22/h1-15H.
What are the key properties of 3-bromo-1,6-bis(4-fluorophenyl)pyrene?
3-bromo-1,6-bis(4-fluorophenyl)pyrene has a molecular weight of 469.33 g/mol, XLogP of 8.96, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,6-bis(4-fluorophenyl)pyrene is sourced from PubChem (CID 86643023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).