1,2-dibromo-4,9-di(propan-2-yl)pyrene

C22H20Br2 — CID 118917639

IUPAC1,2-dibromo-4,9-di(propan-2-yl)pyrene
SMILESCC(C)c1cc2c(Br)c(Br)cc3c(C(C)C)cc4cccc1c4c32
InChIInChI=1S/C22H20Br2/c1-11(2)15-8-13-6-5-7-14-16(12(3)4)9-18-21(20(13)14)17(15)10-19(23)22(18)24/h5-12H,1-4H3
InChIKeyOAEQQTYMBDVXMG-UHFFFAOYSA-N
MW444.21 g/mol
LogP8.36
Rot. Bonds2

About 1,2-dibromo-4,9-di(propan-2-yl)pyrene

1,2-dibromo-4,9-di(propan-2-yl)pyrene (PubChem CID 118917639) has the molecular formula C22H20Br2 and a molecular weight of 444.21 g/mol. Its IUPAC name is 1,2-dibromo-4,9-di(propan-2-yl)pyrene.

Molecular Properties

Compound Name1,2-dibromo-4,9-di(propan-2-yl)pyrene
PubChem CID118917639
Molecular FormulaC22H20Br2
Molecular Weight444.21 g/mol
Exact Mass441.99
IUPAC Name1,2-dibromo-4,9-di(propan-2-yl)pyrene
SMILESCC(C)c1cc2c(Br)c(Br)cc3c(C(C)C)cc4cccc1c4c32
InChIInChI=1S/C22H20Br2/c1-11(2)15-8-13-6-5-7-14-16(12(3)4)9-18-21(20(13)14)17(15)10-19(23)22(18)24/h5-12H,1-4H3
InChIKeyOAEQQTYMBDVXMG-UHFFFAOYSA-N
XLogP8.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.21
LogP ≤ 58.36
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 1,2-dibromo-4,9-di(propan-2-yl)pyrene?
The IUPAC name of 1,2-dibromo-4,9-di(propan-2-yl)pyrene (CID 118917639) is 1,2-dibromo-4,9-di(propan-2-yl)pyrene.
What is the SMILES notation for 1,2-dibromo-4,9-di(propan-2-yl)pyrene?
The canonical SMILES for 1,2-dibromo-4,9-di(propan-2-yl)pyrene is CC(C)c1cc2c(Br)c(Br)cc3c(C(C)C)cc4cccc1c4c32.
What is the InChIKey of 1,2-dibromo-4,9-di(propan-2-yl)pyrene?
The InChIKey is OAEQQTYMBDVXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Br2/c1-11(2)15-8-13-6-5-7-14-16(12(3)4)9-18-21(20(13)14)17(15)10-19(23)22(18)24/h5-12H,1-4H3.
What are the key properties of 1,2-dibromo-4,9-di(propan-2-yl)pyrene?
1,2-dibromo-4,9-di(propan-2-yl)pyrene has a molecular weight of 444.21 g/mol, XLogP of 8.36, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromo-4,9-di(propan-2-yl)pyrene is sourced from PubChem (CID 118917639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).