1-[3-bromo-5-(4-bromophenyl)phenyl]pyrene

C28H16Br2 — CID 86253770

IUPAC1-[3-bromo-5-(4-bromophenyl)phenyl]pyrene
SMILESBrc1ccc(-c2cc(Br)cc(-c3ccc4ccc5cccc6ccc3c4c56)c2)cc1
InChIInChI=1S/C28H16Br2/c29-23-10-6-17(7-11-23)21-14-22(16-24(30)15-21)25-12-8-20-5-4-18-2-1-3-19-9-13-26(25)28(20)27(18)19/h1-16H
InChIKeyOIIVTAJXQRRBQV-UHFFFAOYSA-N
MW512.24 g/mol
LogP9.44
Rot. Bonds2

About 1-[3-bromo-5-(4-bromophenyl)phenyl]pyrene

1-[3-bromo-5-(4-bromophenyl)phenyl]pyrene (PubChem CID 86253770) has the molecular formula C28H16Br2 and a molecular weight of 512.24 g/mol. Its IUPAC name is 1-[3-bromo-5-(4-bromophenyl)phenyl]pyrene.

Molecular Properties

Compound Name1-[3-bromo-5-(4-bromophenyl)phenyl]pyrene
PubChem CID86253770
Molecular FormulaC28H16Br2
Molecular Weight512.24 g/mol
Exact Mass509.96
IUPAC Name1-[3-bromo-5-(4-bromophenyl)phenyl]pyrene
SMILESBrc1ccc(-c2cc(Br)cc(-c3ccc4ccc5cccc6ccc3c4c56)c2)cc1
InChIInChI=1S/C28H16Br2/c29-23-10-6-17(7-11-23)21-14-22(16-24(30)15-21)25-12-8-20-5-4-18-2-1-3-19-9-13-26(25)28(20)27(18)19/h1-16H
InChIKeyOIIVTAJXQRRBQV-UHFFFAOYSA-N
XLogP9.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.24
LogP ≤ 59.44
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

1-(3-bromo-5-pyren-1-ylphenyl)pyrene
CID 71424737
1-[3-bromo-5-(3-phenylphenyl)phenyl]pyrene
CID 86253771
1-[3-bromo-5-(4-phenylphenyl)phenyl]pyrene;1-[3-diphenylphosphoryl-5-(4-phenylphenyl)phenyl]pyrene
CID 164989604
1-(6-bromonaphthalen-2-yl)pyrene
CID 58894948
1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 167610604
1,6-bis(3,5-diphenylphenyl)pyrene
CID 59133444
1-(3-pyren-2-ylphenyl)pyrene
CID 156656908
1-(6-pyren-1-ylphenanthren-3-yl)pyrene
CID 142721789
9-[4-[3,5-bis[4-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]-10-phenylanthracene;1-[4-[3,5-bis(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 159677648
1-[3,5-bis(7-tert-butylpyren-1-yl)phenyl]-7-tert-butylpyrene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene;1-(4-pyren-1-ylphenyl)pyrene
CID 160998212
1-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene
CID 156656882
1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]pyrene
CID 178182217

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-(4-bromophenyl)phenyl]pyrene?
The IUPAC name of 1-[3-bromo-5-(4-bromophenyl)phenyl]pyrene (CID 86253770) is 1-[3-bromo-5-(4-bromophenyl)phenyl]pyrene.
What is the SMILES notation for 1-[3-bromo-5-(4-bromophenyl)phenyl]pyrene?
The canonical SMILES for 1-[3-bromo-5-(4-bromophenyl)phenyl]pyrene is Brc1ccc(-c2cc(Br)cc(-c3ccc4ccc5cccc6ccc3c4c56)c2)cc1.
What is the InChIKey of 1-[3-bromo-5-(4-bromophenyl)phenyl]pyrene?
The InChIKey is OIIVTAJXQRRBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16Br2/c29-23-10-6-17(7-11-23)21-14-22(16-24(30)15-21)25-12-8-20-5-4-18-2-1-3-19-9-13-26(25)28(20)27(18)19/h1-16H.
What are the key properties of 1-[3-bromo-5-(4-bromophenyl)phenyl]pyrene?
1-[3-bromo-5-(4-bromophenyl)phenyl]pyrene has a molecular weight of 512.24 g/mol, XLogP of 9.44, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-(4-bromophenyl)phenyl]pyrene is sourced from PubChem (CID 86253770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).