1,2,3,4,5,6,7,8-octabromopyrene

C16H2Br8 — CID 167515586

IUPAC1,2,3,4,5,6,7,8-octabromopyrene
SMILESBrc1c(Br)c2ccc3c(Br)c(Br)c(Br)c4c(Br)c(Br)c(c1Br)c2c34
InChIInChI=1S/C16H2Br8/c17-9-3-1-2-4-6-5(3)7(13(21)15(9)23)11(19)12(20)8(6)14(22)16(24)10(4)18/h1-2H
InChIKeyRSHUAVQVYPOATN-UHFFFAOYSA-N
MW833.42 g/mol
LogP10.68
Rot. Bonds

About 1,2,3,4,5,6,7,8-octabromopyrene

1,2,3,4,5,6,7,8-octabromopyrene (PubChem CID 167515586) has the molecular formula C16H2Br8 and a molecular weight of 833.42 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octabromopyrene.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8-octabromopyrene
PubChem CID167515586
Molecular FormulaC16H2Br8
Molecular Weight833.42 g/mol
Exact Mass825.36
IUPAC Name1,2,3,4,5,6,7,8-octabromopyrene
SMILESBrc1c(Br)c2ccc3c(Br)c(Br)c(Br)c4c(Br)c(Br)c(c1Br)c2c34
InChIInChI=1S/C16H2Br8/c17-9-3-1-2-4-6-5(3)7(13(21)15(9)23)11(19)12(20)8(6)14(22)16(24)10(4)18/h1-2H
InChIKeyRSHUAVQVYPOATN-UHFFFAOYSA-N
XLogP10.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.42
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octabromopyrene?
The IUPAC name of 1,2,3,4,5,6,7,8-octabromopyrene (CID 167515586) is 1,2,3,4,5,6,7,8-octabromopyrene.
What is the SMILES notation for 1,2,3,4,5,6,7,8-octabromopyrene?
The canonical SMILES for 1,2,3,4,5,6,7,8-octabromopyrene is Brc1c(Br)c2ccc3c(Br)c(Br)c(Br)c4c(Br)c(Br)c(c1Br)c2c34.
What is the InChIKey of 1,2,3,4,5,6,7,8-octabromopyrene?
The InChIKey is RSHUAVQVYPOATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H2Br8/c17-9-3-1-2-4-6-5(3)7(13(21)15(9)23)11(19)12(20)8(6)14(22)16(24)10(4)18/h1-2H.
What are the key properties of 1,2,3,4,5,6,7,8-octabromopyrene?
1,2,3,4,5,6,7,8-octabromopyrene has a molecular weight of 833.42 g/mol, XLogP of 10.68, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8-octabromopyrene is sourced from PubChem (CID 167515586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).