5-bromo-6-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene

C20H23Br — CID 63472788

IUPAC5-bromo-6-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESBrC1c2ccccc2CCCC1CCCc1ccccc1
InChIInChI=1S/C20H23Br/c21-20-18(13-6-10-16-8-2-1-3-9-16)14-7-12-17-11-4-5-15-19(17)20/h1-5,8-9,11,15,18,20H,6-7,10,12-14H2
InChIKeyRJJDWOFKBUYGGX-UHFFFAOYSA-N
MW343.31 g/mol
LogP6.10
Rot. Bonds4

About 5-bromo-6-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene

5-bromo-6-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene (PubChem CID 63472788) has the molecular formula C20H23Br and a molecular weight of 343.31 g/mol. Its IUPAC name is 5-bromo-6-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene.

Molecular Properties

Compound Name5-bromo-6-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene
PubChem CID63472788
Molecular FormulaC20H23Br
Molecular Weight343.31 g/mol
Exact Mass342.10
IUPAC Name5-bromo-6-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESBrC1c2ccccc2CCCC1CCCc1ccccc1
InChIInChI=1S/C20H23Br/c21-20-18(13-6-10-16-8-2-1-3-9-16)14-7-12-17-11-4-5-15-19(17)20/h1-5,8-9,11,15,18,20H,6-7,10,12-14H2
InChIKeyRJJDWOFKBUYGGX-UHFFFAOYSA-N
XLogP6.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.31
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-bromo-6-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene with MolForge

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Related Compounds

5-bromo-6-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 63471259
(5R,6R)-5,6-dibromo-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 10881240
1-bromo-2-(4-methoxybutyl)-1,2,3,4-tetrahydronaphthalene
CID 104649053
5-bromo-6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 63470691
6-(3-fluoropropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 81114397
5-bromo-6-[(3-bromo-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 63470876
N-(4-phenylbutyl)-1,2,3,4-tetrahydronaphthalen-1-amine;dihydrochloride
CID 19773300
3-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)propan-1-amine
CID 63771754
1-bromo-2-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydronaphthalene
CID 63195866
2-[(1R)-2-(6-phenylhexyl)cyclopentyl]ethanol
CID 142188842
6-(2-hydroxyethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 79422801
2-benzyl-1-bromo-2,3-dihydro-1H-indene
CID 63470495

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The IUPAC name of 5-bromo-6-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene (CID 63472788) is 5-bromo-6-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene.
What is the SMILES notation for 5-bromo-6-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The canonical SMILES for 5-bromo-6-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene is BrC1c2ccccc2CCCC1CCCc1ccccc1.
What is the InChIKey of 5-bromo-6-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The InChIKey is RJJDWOFKBUYGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Br/c21-20-18(13-6-10-16-8-2-1-3-9-16)14-7-12-17-11-4-5-15-19(17)20/h1-5,8-9,11,15,18,20H,6-7,10,12-14H2.
What are the key properties of 5-bromo-6-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
5-bromo-6-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene has a molecular weight of 343.31 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene is sourced from PubChem (CID 63472788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).