1,8-dibromopyrene

C32H16Br4 — CID 158350573

IUPAC1,8-dibromopyrene
SMILESBrc1ccc2ccc3ccc(Br)c4ccc1c2c34.Brc1ccc2ccc3ccc(Br)c4ccc1c2c34
InChIInChI=1S/2C16H8Br2/c2*17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12/h2*1-8H
InChIKeyGSGLXWSBQRWSLA-UHFFFAOYSA-N
MW720.10 g/mol
LogP12.22
Rot. Bonds

About 1,8-dibromopyrene

1,8-dibromopyrene (PubChem CID 158350573) has the molecular formula C32H16Br4 and a molecular weight of 720.10 g/mol. Its IUPAC name is 1,8-dibromopyrene.

Molecular Properties

Compound Name1,8-dibromopyrene
PubChem CID158350573
Molecular FormulaC32H16Br4
Molecular Weight720.10 g/mol
Exact Mass715.80
IUPAC Name1,8-dibromopyrene
SMILESBrc1ccc2ccc3ccc(Br)c4ccc1c2c34.Brc1ccc2ccc3ccc(Br)c4ccc1c2c34
InChIInChI=1S/2C16H8Br2/c2*17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12/h2*1-8H
InChIKeyGSGLXWSBQRWSLA-UHFFFAOYSA-N
XLogP12.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.10
LogP ≤ 512.22
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

3-bromobenzo[e]pyrene
CID 12727091
3,8-dibromopyren-1-amine
CID 142716796
1,8-dibromo-4-chloropyrene
CID 162349674
1-bromo-8-(4-chlorophenyl)pyrene
CID 87625817
3,10-dibromoperylene
CID 11090875
1,6-bis[4-(trifluoromethyl)phenyl]pyrene;1,6-dibromopyrene;1,8-dibromopyrene
CID 157421916
4-bromopyrene
CID 3014036
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
3,8-dibromoacenaphthylene
CID 42638690
CID 159842557
CID 159842557
16-bromo-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaene
CID 87411988
18-bromo-6-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene
CID 88555056

Frequently Asked Questions

What is the IUPAC name of 1,8-dibromopyrene?
The IUPAC name of 1,8-dibromopyrene (CID 158350573) is 1,8-dibromopyrene.
What is the SMILES notation for 1,8-dibromopyrene?
The canonical SMILES for 1,8-dibromopyrene is Brc1ccc2ccc3ccc(Br)c4ccc1c2c34.Brc1ccc2ccc3ccc(Br)c4ccc1c2c34.
What is the InChIKey of 1,8-dibromopyrene?
The InChIKey is GSGLXWSBQRWSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H8Br2/c2*17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12/h2*1-8H.
What are the key properties of 1,8-dibromopyrene?
1,8-dibromopyrene has a molecular weight of 720.10 g/mol, XLogP of 12.22, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dibromopyrene is sourced from PubChem (CID 158350573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).