5-bromo-3-tert-butyl-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene

C16H23Br — CID 63514075

IUPAC5-bromo-3-tert-butyl-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCC1CCc2ccc(C(C)(C)C)cc2C(Br)C1
InChIInChI=1S/C16H23Br/c1-11-5-6-12-7-8-13(16(2,3)4)10-14(12)15(17)9-11/h7-8,10-11,15H,5-6,9H2,1-4H3
InChIKeyIIKVGPXBVCUNJK-UHFFFAOYSA-N
MW295.26 g/mol
LogP5.39
Rot. Bonds

About 5-bromo-3-tert-butyl-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene

5-bromo-3-tert-butyl-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene (PubChem CID 63514075) has the molecular formula C16H23Br and a molecular weight of 295.26 g/mol. Its IUPAC name is 5-bromo-3-tert-butyl-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene.

Molecular Properties

Compound Name5-bromo-3-tert-butyl-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
PubChem CID63514075
Molecular FormulaC16H23Br
Molecular Weight295.26 g/mol
Exact Mass294.10
IUPAC Name5-bromo-3-tert-butyl-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCC1CCc2ccc(C(C)(C)C)cc2C(Br)C1
InChIInChI=1S/C16H23Br/c1-11-5-6-12-7-8-13(16(2,3)4)10-14(12)15(17)9-11/h7-8,10-11,15H,5-6,9H2,1-4H3
InChIKeyIIKVGPXBVCUNJK-UHFFFAOYSA-N
XLogP5.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.26
LogP ≤ 55.39
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 5-bromo-3-tert-butyl-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The IUPAC name of 5-bromo-3-tert-butyl-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene (CID 63514075) is 5-bromo-3-tert-butyl-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene.
What is the SMILES notation for 5-bromo-3-tert-butyl-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The canonical SMILES for 5-bromo-3-tert-butyl-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene is CC1CCc2ccc(C(C)(C)C)cc2C(Br)C1.
What is the InChIKey of 5-bromo-3-tert-butyl-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The InChIKey is IIKVGPXBVCUNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Br/c1-11-5-6-12-7-8-13(16(2,3)4)10-14(12)15(17)9-11/h7-8,10-11,15H,5-6,9H2,1-4H3.
What are the key properties of 5-bromo-3-tert-butyl-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
5-bromo-3-tert-butyl-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene has a molecular weight of 295.26 g/mol, XLogP of 5.39, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-tert-butyl-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene is sourced from PubChem (CID 63514075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).