1-bromo-2,8-dimethylpyrene

C18H13Br — CID 175605672

IUPAC1-bromo-2,8-dimethylpyrene
SMILESCc1cc2ccc3ccc(C)c4ccc(c1Br)c2c34
InChIInChI=1S/C18H13Br/c1-10-3-4-12-5-6-13-9-11(2)18(19)15-8-7-14(10)16(12)17(13)15/h3-9H,1-2H3
InChIKeyJXAQLUSSMLMTJK-UHFFFAOYSA-N
MW309.21 g/mol
LogP5.96
Rot. Bonds

About 1-bromo-2,8-dimethylpyrene

1-bromo-2,8-dimethylpyrene (PubChem CID 175605672) has the molecular formula C18H13Br and a molecular weight of 309.21 g/mol. Its IUPAC name is 1-bromo-2,8-dimethylpyrene.

Molecular Properties

Compound Name1-bromo-2,8-dimethylpyrene
PubChem CID175605672
Molecular FormulaC18H13Br
Molecular Weight309.21 g/mol
Exact Mass308.02
IUPAC Name1-bromo-2,8-dimethylpyrene
SMILESCc1cc2ccc3ccc(C)c4ccc(c1Br)c2c34
InChIInChI=1S/C18H13Br/c1-10-3-4-12-5-6-13-9-11(2)18(19)15-8-7-14(10)16(12)17(13)15/h3-9H,1-2H3
InChIKeyJXAQLUSSMLMTJK-UHFFFAOYSA-N
XLogP5.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.21
LogP ≤ 55.96
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

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CID 175605682
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9-bromo-1-methylpyrene
CID 144757480
9,12-dimethylbenzo[c]phenanthren-3-ol
CID 15488090
1-methyl-6-propan-2-ylpyrene
CID 144975111
2,3,8,9-tetrabromohexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene
CID 11353569
5-methylpyren-1-amine
CID 23131220
1,4,5,8-tetramethylphenanthrene
CID 14619660
(6-methylpyren-1-yl)methanol
CID 91603096
1,2-dimethylpyrene;ethane
CID 143986089
10-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 24939091

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,8-dimethylpyrene?
The IUPAC name of 1-bromo-2,8-dimethylpyrene (CID 175605672) is 1-bromo-2,8-dimethylpyrene.
What is the SMILES notation for 1-bromo-2,8-dimethylpyrene?
The canonical SMILES for 1-bromo-2,8-dimethylpyrene is Cc1cc2ccc3ccc(C)c4ccc(c1Br)c2c34.
What is the InChIKey of 1-bromo-2,8-dimethylpyrene?
The InChIKey is JXAQLUSSMLMTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Br/c1-10-3-4-12-5-6-13-9-11(2)18(19)15-8-7-14(10)16(12)17(13)15/h3-9H,1-2H3.
What are the key properties of 1-bromo-2,8-dimethylpyrene?
1-bromo-2,8-dimethylpyrene has a molecular weight of 309.21 g/mol, XLogP of 5.96, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,8-dimethylpyrene is sourced from PubChem (CID 175605672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).