5-bromo-6-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene

C19H21Br — CID 63471259

IUPAC5-bromo-6-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCc1ccc(CC2CCCc3ccccc3C2Br)cc1
InChIInChI=1S/C19H21Br/c1-14-9-11-15(12-10-14)13-17-7-4-6-16-5-2-3-8-18(16)19(17)20/h2-3,5,8-12,17,19H,4,6-7,13H2,1H3
InChIKeyQEQUXPSXZJOCJY-UHFFFAOYSA-N
MW329.28 g/mol
LogP5.63
Rot. Bonds2

About 5-bromo-6-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene

5-bromo-6-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene (PubChem CID 63471259) has the molecular formula C19H21Br and a molecular weight of 329.28 g/mol. Its IUPAC name is 5-bromo-6-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene.

Molecular Properties

Compound Name5-bromo-6-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene
PubChem CID63471259
Molecular FormulaC19H21Br
Molecular Weight329.28 g/mol
Exact Mass328.08
IUPAC Name5-bromo-6-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCc1ccc(CC2CCCc3ccccc3C2Br)cc1
InChIInChI=1S/C19H21Br/c1-14-9-11-15(12-10-14)13-17-7-4-6-16-5-2-3-8-18(16)19(17)20/h2-3,5,8-12,17,19H,4,6-7,13H2,1H3
InChIKeyQEQUXPSXZJOCJY-UHFFFAOYSA-N
XLogP5.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.28
LogP ≤ 55.63
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-6-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The IUPAC name of 5-bromo-6-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene (CID 63471259) is 5-bromo-6-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene.
What is the SMILES notation for 5-bromo-6-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The canonical SMILES for 5-bromo-6-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene is Cc1ccc(CC2CCCc3ccccc3C2Br)cc1.
What is the InChIKey of 5-bromo-6-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The InChIKey is QEQUXPSXZJOCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Br/c1-14-9-11-15(12-10-14)13-17-7-4-6-16-5-2-3-8-18(16)19(17)20/h2-3,5,8-12,17,19H,4,6-7,13H2,1H3.
What are the key properties of 5-bromo-6-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
5-bromo-6-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene has a molecular weight of 329.28 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene is sourced from PubChem (CID 63471259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).