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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Related Compounds

3-bromo-1,6-diphenylpyrene
CID 86668275
6-(4-fluorophenyl)-1,3-diphenylpyrene
CID 90336828
1-bromo-8-(4-chlorophenyl)pyrene
CID 87625817
1,6-bis[4-(trifluoromethyl)phenyl]pyrene;1,6-dibromopyrene;1,8-dibromopyrene
CID 157421916
1,3,6-tris(4-phenylphenyl)pyrene
CID 123689600
1-(4-fluorophenyl)-3,6,8-triphenylpyrene
CID 59391144
1,8-dibromo-3,6-bis(4-tert-butylphenyl)pyrene
CID 132933834
19-(4-pyren-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaene
CID 167412019
4-naphthalen-2-yl-1,6-diphenylpyrene
CID 167335387
1-[2,4,5-tri(pyren-1-yl)phenyl]pyrene;1-[4-[2,4,5-tris(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 162207927
1,8-dibromopyrene
CID 158350573
1-(6-bromonaphthalen-2-yl)pyrene
CID 58894948

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).