1,8-dibromo-3,6-bis(4-tert-butylphenyl)pyrene

C36H32Br2 — CID 132933834

IUPAC1,8-dibromo-3,6-bis(4-tert-butylphenyl)pyrene
SMILESCC(C)(C)c1ccc(-c2cc(Br)c3ccc4c(Br)cc(-c5ccc(C(C)(C)C)cc5)c5ccc2c3c45)cc1
InChIInChI=1S/C36H32Br2/c1-35(2,3)23-11-7-21(8-12-23)29-19-31(37)27-17-18-28-32(38)20-30(26-16-15-25(29)33(27)34(26)28)22-9-13-24(14-10-22)36(4,5)6/h7-20H,1-6H3
InChIKeyPBSQFGPEJSMJPA-UHFFFAOYSA-N
MW624.46 g/mol
LogP12.04
Rot. Bonds2

About 1,8-dibromo-3,6-bis(4-tert-butylphenyl)pyrene

1,8-dibromo-3,6-bis(4-tert-butylphenyl)pyrene (PubChem CID 132933834) has the molecular formula C36H32Br2 and a molecular weight of 624.46 g/mol. Its IUPAC name is 1,8-dibromo-3,6-bis(4-tert-butylphenyl)pyrene.

Molecular Properties

Compound Name1,8-dibromo-3,6-bis(4-tert-butylphenyl)pyrene
PubChem CID132933834
Molecular FormulaC36H32Br2
Molecular Weight624.46 g/mol
Exact Mass622.09
IUPAC Name1,8-dibromo-3,6-bis(4-tert-butylphenyl)pyrene
SMILESCC(C)(C)c1ccc(-c2cc(Br)c3ccc4c(Br)cc(-c5ccc(C(C)(C)C)cc5)c5ccc2c3c45)cc1
InChIInChI=1S/C36H32Br2/c1-35(2,3)23-11-7-21(8-12-23)29-19-31(37)27-17-18-28-32(38)20-30(26-16-15-25(29)33(27)34(26)28)22-9-13-24(14-10-22)36(4,5)6/h7-20H,1-6H3
InChIKeyPBSQFGPEJSMJPA-UHFFFAOYSA-N
XLogP12.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.46
LogP ≤ 512.04
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 1,8-dibromo-3,6-bis(4-tert-butylphenyl)pyrene?
The IUPAC name of 1,8-dibromo-3,6-bis(4-tert-butylphenyl)pyrene (CID 132933834) is 1,8-dibromo-3,6-bis(4-tert-butylphenyl)pyrene.
What is the SMILES notation for 1,8-dibromo-3,6-bis(4-tert-butylphenyl)pyrene?
The canonical SMILES for 1,8-dibromo-3,6-bis(4-tert-butylphenyl)pyrene is CC(C)(C)c1ccc(-c2cc(Br)c3ccc4c(Br)cc(-c5ccc(C(C)(C)C)cc5)c5ccc2c3c45)cc1.
What is the InChIKey of 1,8-dibromo-3,6-bis(4-tert-butylphenyl)pyrene?
The InChIKey is PBSQFGPEJSMJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32Br2/c1-35(2,3)23-11-7-21(8-12-23)29-19-31(37)27-17-18-28-32(38)20-30(26-16-15-25(29)33(27)34(26)28)22-9-13-24(14-10-22)36(4,5)6/h7-20H,1-6H3.
What are the key properties of 1,8-dibromo-3,6-bis(4-tert-butylphenyl)pyrene?
1,8-dibromo-3,6-bis(4-tert-butylphenyl)pyrene has a molecular weight of 624.46 g/mol, XLogP of 12.04, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dibromo-3,6-bis(4-tert-butylphenyl)pyrene is sourced from PubChem (CID 132933834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).