3-bromo-1,6-diphenylpyrene

C28H17Br — CID 86668275

IUPAC3-bromo-1,6-diphenylpyrene
SMILESBrc1cc(-c2ccccc2)c2ccc3ccc(-c4ccccc4)c4ccc1c2c34
InChIInChI=1S/C28H17Br/c29-26-17-25(19-9-5-2-6-10-19)23-14-12-20-11-13-21(18-7-3-1-4-8-18)22-15-16-24(26)28(23)27(20)22/h1-17H
InChIKeyQOVCIKPSBTWVTN-UHFFFAOYSA-N
MW433.35 g/mol
LogP8.68
Rot. Bonds2

About 3-bromo-1,6-diphenylpyrene

3-bromo-1,6-diphenylpyrene (PubChem CID 86668275) has the molecular formula C28H17Br and a molecular weight of 433.35 g/mol. Its IUPAC name is 3-bromo-1,6-diphenylpyrene.

Molecular Properties

Compound Name3-bromo-1,6-diphenylpyrene
PubChem CID86668275
Molecular FormulaC28H17Br
Molecular Weight433.35 g/mol
Exact Mass432.05
IUPAC Name3-bromo-1,6-diphenylpyrene
SMILESBrc1cc(-c2ccccc2)c2ccc3ccc(-c4ccccc4)c4ccc1c2c34
InChIInChI=1S/C28H17Br/c29-26-17-25(19-9-5-2-6-10-19)23-14-12-20-11-13-21(18-7-3-1-4-8-18)22-15-16-24(26)28(23)27(20)22/h1-17H
InChIKeyQOVCIKPSBTWVTN-UHFFFAOYSA-N
XLogP8.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.35
LogP ≤ 58.68
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

1,3,6-tris(4-phenylphenyl)pyrene
CID 123689600
3-bromo-1,6-bis(4-fluorophenyl)pyrene
CID 86643023
6-(4-fluorophenyl)-1,3-diphenylpyrene
CID 90336828
4-naphthalen-2-yl-1,6-diphenylpyrene
CID 167335387
1,6-bis(3,5-diphenylphenyl)pyrene
CID 59133444
1,6-bis(2,5-diphenylphenyl)-3-(4-phenylphenyl)pyrene
CID 140589968
deuteride;1,3,6,8-tetraphenylpyrene
CID 159757384
1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene
CID 59775997
1,3,6-triphenyl-8-[3-(1,6,8-triphenylpyren-4-yl)-5-(3,6,8-triphenylpyren-1-yl)phenyl]pyrene
CID 59993828
1-phenyl-6-(6-phenylpyren-1-yl)sulfanylpyrene
CID 59557557
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
1-phenyl-6-(6-phenylpyren-1-yl)oxypyrene
CID 59557541

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,6-diphenylpyrene?
The IUPAC name of 3-bromo-1,6-diphenylpyrene (CID 86668275) is 3-bromo-1,6-diphenylpyrene.
What is the SMILES notation for 3-bromo-1,6-diphenylpyrene?
The canonical SMILES for 3-bromo-1,6-diphenylpyrene is Brc1cc(-c2ccccc2)c2ccc3ccc(-c4ccccc4)c4ccc1c2c34.
What is the InChIKey of 3-bromo-1,6-diphenylpyrene?
The InChIKey is QOVCIKPSBTWVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17Br/c29-26-17-25(19-9-5-2-6-10-19)23-14-12-20-11-13-21(18-7-3-1-4-8-18)22-15-16-24(26)28(23)27(20)22/h1-17H.
What are the key properties of 3-bromo-1,6-diphenylpyrene?
3-bromo-1,6-diphenylpyrene has a molecular weight of 433.35 g/mol, XLogP of 8.68, 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-diphenylpyrene is sourced from PubChem (CID 86668275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).