[(3aR,7aS)-5-tert-butyl-1,2,3,4,7,7a-hexahydroinden-3a-yl]-dibromoborane

C13H21BBr2 — CID 10831547

IUPAC[(3aR,7aS)-5-tert-butyl-1,2,3,4,7,7a-hexahydroinden-3a-yl]-dibromoborane
SMILESCC(C)(C)C1=CC[C@@H]2CCC[C@]2(B(Br)Br)C1
InChIInChI=1S/C13H21BBr2/c1-12(2,3)11-7-6-10-5-4-8-13(10,9-11)14(15)16/h7,10H,4-6,8-9H2,1-3H3/t10-,13-/m0/s1
InChIKeyOEEBCTMWZWWDMR-GWCFXTLKSA-N
MW347.93 g/mol
LogP5.57
Rot. Bonds1

About [(3aR,7aS)-5-tert-butyl-1,2,3,4,7,7a-hexahydroinden-3a-yl]-dibromoborane

[(3aR,7aS)-5-tert-butyl-1,2,3,4,7,7a-hexahydroinden-3a-yl]-dibromoborane (PubChem CID 10831547) has the molecular formula C13H21BBr2 and a molecular weight of 347.93 g/mol. Its IUPAC name is [(3aR,7aS)-5-tert-butyl-1,2,3,4,7,7a-hexahydroinden-3a-yl]-dibromoborane.

Molecular Properties

Compound Name[(3aR,7aS)-5-tert-butyl-1,2,3,4,7,7a-hexahydroinden-3a-yl]-dibromoborane
PubChem CID10831547
Molecular FormulaC13H21BBr2
Molecular Weight347.93 g/mol
Exact Mass346.01
IUPAC Name[(3aR,7aS)-5-tert-butyl-1,2,3,4,7,7a-hexahydroinden-3a-yl]-dibromoborane
SMILESCC(C)(C)C1=CC[C@@H]2CCC[C@]2(B(Br)Br)C1
InChIInChI=1S/C13H21BBr2/c1-12(2,3)11-7-6-10-5-4-8-13(10,9-11)14(15)16/h7,10H,4-6,8-9H2,1-3H3/t10-,13-/m0/s1
InChIKeyOEEBCTMWZWWDMR-GWCFXTLKSA-N
XLogP5.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.93
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-5-tert-butyl-1,2,3,4,7,7a-hexahydroinden-3a-yl]-dibromoborane?
The IUPAC name of [(3aR,7aS)-5-tert-butyl-1,2,3,4,7,7a-hexahydroinden-3a-yl]-dibromoborane (CID 10831547) is [(3aR,7aS)-5-tert-butyl-1,2,3,4,7,7a-hexahydroinden-3a-yl]-dibromoborane.
What is the SMILES notation for [(3aR,7aS)-5-tert-butyl-1,2,3,4,7,7a-hexahydroinden-3a-yl]-dibromoborane?
The canonical SMILES for [(3aR,7aS)-5-tert-butyl-1,2,3,4,7,7a-hexahydroinden-3a-yl]-dibromoborane is CC(C)(C)C1=CC[C@@H]2CCC[C@]2(B(Br)Br)C1.
What is the InChIKey of [(3aR,7aS)-5-tert-butyl-1,2,3,4,7,7a-hexahydroinden-3a-yl]-dibromoborane?
The InChIKey is OEEBCTMWZWWDMR-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H21BBr2/c1-12(2,3)11-7-6-10-5-4-8-13(10,9-11)14(15)16/h7,10H,4-6,8-9H2,1-3H3/t10-,13-/m0/s1.
What are the key properties of [(3aR,7aS)-5-tert-butyl-1,2,3,4,7,7a-hexahydroinden-3a-yl]-dibromoborane?
[(3aR,7aS)-5-tert-butyl-1,2,3,4,7,7a-hexahydroinden-3a-yl]-dibromoborane has a molecular weight of 347.93 g/mol, XLogP of 5.57, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-5-tert-butyl-1,2,3,4,7,7a-hexahydroinden-3a-yl]-dibromoborane is sourced from PubChem (CID 10831547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).