(1R,8S,10S,11S,12S)-9,9,10,11,12-pentabromotricyclo[6.2.2.02,7]dodeca-2,4,6-triene

C12H9Br5 — CID 10437604

IUPAC(1R,8S,10S,11S,12S)-9,9,10,11,12-pentabromotricyclo[6.2.2.02,7]dodeca-2,4,6-triene
SMILESBr[C@@H]1[C@@H](Br)[C@@H]2c3ccccc3[C@H]1[C@H](Br)C2(Br)Br
InChIInChI=1S/C12H9Br5/c13-9-7-5-3-1-2-4-6(5)8(10(9)14)12(16,17)11(7)15/h1-4,7-11H/t7-,8+,9+,10+,11+/m1/s1
InChIKeyZLAKFQXVMVGEPP-NMUGVGKYSA-N
MW552.72 g/mol
LogP5.66
Rot. Bonds

About (1R,8S,10S,11S,12S)-9,9,10,11,12-pentabromotricyclo[6.2.2.02,7]dodeca-2,4,6-triene

(1R,8S,10S,11S,12S)-9,9,10,11,12-pentabromotricyclo[6.2.2.02,7]dodeca-2,4,6-triene (PubChem CID 10437604) has the molecular formula C12H9Br5 and a molecular weight of 552.72 g/mol. Its IUPAC name is (1R,8S,10S,11S,12S)-9,9,10,11,12-pentabromotricyclo[6.2.2.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,8S,10S,11S,12S)-9,9,10,11,12-pentabromotricyclo[6.2.2.02,7]dodeca-2,4,6-triene
PubChem CID10437604
Molecular FormulaC12H9Br5
Molecular Weight552.72 g/mol
Exact Mass547.66
IUPAC Name(1R,8S,10S,11S,12S)-9,9,10,11,12-pentabromotricyclo[6.2.2.02,7]dodeca-2,4,6-triene
SMILESBr[C@@H]1[C@@H](Br)[C@@H]2c3ccccc3[C@H]1[C@H](Br)C2(Br)Br
InChIInChI=1S/C12H9Br5/c13-9-7-5-3-1-2-4-6(5)8(10(9)14)12(16,17)11(7)15/h1-4,7-11H/t7-,8+,9+,10+,11+/m1/s1
InChIKeyZLAKFQXVMVGEPP-NMUGVGKYSA-N
XLogP5.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,8S,10S,11S,12S)-9,9,10,11,12-pentabromotricyclo[6.2.2.02,7]dodeca-2,4,6-triene?
The IUPAC name of (1R,8S,10S,11S,12S)-9,9,10,11,12-pentabromotricyclo[6.2.2.02,7]dodeca-2,4,6-triene (CID 10437604) is (1R,8S,10S,11S,12S)-9,9,10,11,12-pentabromotricyclo[6.2.2.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for (1R,8S,10S,11S,12S)-9,9,10,11,12-pentabromotricyclo[6.2.2.02,7]dodeca-2,4,6-triene?
The canonical SMILES for (1R,8S,10S,11S,12S)-9,9,10,11,12-pentabromotricyclo[6.2.2.02,7]dodeca-2,4,6-triene is Br[C@@H]1[C@@H](Br)[C@@H]2c3ccccc3[C@H]1[C@H](Br)C2(Br)Br.
What is the InChIKey of (1R,8S,10S,11S,12S)-9,9,10,11,12-pentabromotricyclo[6.2.2.02,7]dodeca-2,4,6-triene?
The InChIKey is ZLAKFQXVMVGEPP-NMUGVGKYSA-N. The full InChI is InChI=1S/C12H9Br5/c13-9-7-5-3-1-2-4-6(5)8(10(9)14)12(16,17)11(7)15/h1-4,7-11H/t7-,8+,9+,10+,11+/m1/s1.
What are the key properties of (1R,8S,10S,11S,12S)-9,9,10,11,12-pentabromotricyclo[6.2.2.02,7]dodeca-2,4,6-triene?
(1R,8S,10S,11S,12S)-9,9,10,11,12-pentabromotricyclo[6.2.2.02,7]dodeca-2,4,6-triene has a molecular weight of 552.72 g/mol, XLogP of 5.66, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,10S,11S,12S)-9,9,10,11,12-pentabromotricyclo[6.2.2.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 10437604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).