1-(3-bromo-5-pyren-1-ylphenyl)pyrene

C38H21Br — CID 71424737

IUPAC1-(3-bromo-5-pyren-1-ylphenyl)pyrene
SMILESBrc1cc(-c2ccc3ccc4cccc5ccc2c3c45)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C38H21Br/c39-30-20-28(31-15-11-26-9-7-22-3-1-5-24-13-17-33(31)37(26)35(22)24)19-29(21-30)32-16-12-27-10-8-23-4-2-6-25-14-18-34(32)38(27)36(23)25/h1-21H
InChIKeySDXUPCAFLUSWRV-UHFFFAOYSA-N
MW557.49 g/mol
LogP11.58
Rot. Bonds2

About 1-(3-bromo-5-pyren-1-ylphenyl)pyrene

1-(3-bromo-5-pyren-1-ylphenyl)pyrene (PubChem CID 71424737) has the molecular formula C38H21Br and a molecular weight of 557.49 g/mol. Its IUPAC name is 1-(3-bromo-5-pyren-1-ylphenyl)pyrene.

Molecular Properties

Compound Name1-(3-bromo-5-pyren-1-ylphenyl)pyrene
PubChem CID71424737
Molecular FormulaC38H21Br
Molecular Weight557.49 g/mol
Exact Mass556.08
IUPAC Name1-(3-bromo-5-pyren-1-ylphenyl)pyrene
SMILESBrc1cc(-c2ccc3ccc4cccc5ccc2c3c45)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C38H21Br/c39-30-20-28(31-15-11-26-9-7-22-3-1-5-24-13-17-33(31)37(26)35(22)24)19-29(21-30)32-16-12-27-10-8-23-4-2-6-25-14-18-34(32)38(27)36(23)25/h1-21H
InChIKeySDXUPCAFLUSWRV-UHFFFAOYSA-N
XLogP11.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.49
LogP ≤ 511.58
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-(3-bromo-5-pyren-1-ylphenyl)pyrene?
The IUPAC name of 1-(3-bromo-5-pyren-1-ylphenyl)pyrene (CID 71424737) is 1-(3-bromo-5-pyren-1-ylphenyl)pyrene.
What is the SMILES notation for 1-(3-bromo-5-pyren-1-ylphenyl)pyrene?
The canonical SMILES for 1-(3-bromo-5-pyren-1-ylphenyl)pyrene is Brc1cc(-c2ccc3ccc4cccc5ccc2c3c45)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1.
What is the InChIKey of 1-(3-bromo-5-pyren-1-ylphenyl)pyrene?
The InChIKey is SDXUPCAFLUSWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21Br/c39-30-20-28(31-15-11-26-9-7-22-3-1-5-24-13-17-33(31)37(26)35(22)24)19-29(21-30)32-16-12-27-10-8-23-4-2-6-25-14-18-34(32)38(27)36(23)25/h1-21H.
What are the key properties of 1-(3-bromo-5-pyren-1-ylphenyl)pyrene?
1-(3-bromo-5-pyren-1-ylphenyl)pyrene has a molecular weight of 557.49 g/mol, XLogP of 11.58, 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-pyren-1-ylphenyl)pyrene is sourced from PubChem (CID 71424737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).