pyrene;dihydrobromide

C16H12Br2 — CID 172822251

IUPACpyrene;dihydrobromide
SMILESBr.Br.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C16H10.2BrH/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;;/h1-10H;2*1H
InChIKeyTUQIIEXXOYGALL-UHFFFAOYSA-N
MW364.08 g/mol
LogP5.74
Rot. Bonds

About pyrene;dihydrobromide

pyrene;dihydrobromide (PubChem CID 172822251) has the molecular formula C16H12Br2 and a molecular weight of 364.08 g/mol. Its IUPAC name is pyrene;dihydrobromide.

Molecular Properties

Compound Namepyrene;dihydrobromide
PubChem CID172822251
Molecular FormulaC16H12Br2
Molecular Weight364.08 g/mol
Exact Mass361.93
IUPAC Namepyrene;dihydrobromide
SMILESBr.Br.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C16H10.2BrH/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;;/h1-10H;2*1H
InChIKeyTUQIIEXXOYGALL-UHFFFAOYSA-N
XLogP5.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.08
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze pyrene;dihydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pyrene;zirconium
CID 175873743
hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene
CID 172997689
azane;propane;pyrene
CID 87370632
phenanthrene;pyrene;triphenylene
CID 162115949
anthracene;naphthalene;pyrene;octacosahydrate
CID 163686062
1,4-dioxane;pyrene
CID 88726841
1,8-di(pyren-1-yl)pyrene
CID 58915622
2-(4-pyren-2-ylphenyl)pyrene
CID 140856020
pyrene;1,3-xylene
CID 174892551
bis(N-phenylaniline);pyrene
CID 174938997
CID 130237859
CID 130237859
ethene-1,1,2,2-tetracarbonitrile;pyrene
CID 15821675

Frequently Asked Questions

What is the IUPAC name of pyrene;dihydrobromide?
The IUPAC name of pyrene;dihydrobromide (CID 172822251) is pyrene;dihydrobromide.
What is the SMILES notation for pyrene;dihydrobromide?
The canonical SMILES for pyrene;dihydrobromide is Br.Br.c1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of pyrene;dihydrobromide?
The InChIKey is TUQIIEXXOYGALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10.2BrH/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;;/h1-10H;2*1H.
What are the key properties of pyrene;dihydrobromide?
pyrene;dihydrobromide has a molecular weight of 364.08 g/mol, XLogP of 5.74, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pyrene;dihydrobromide is sourced from PubChem (CID 172822251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).