9-(4-bromobut-1-enyl)anthracene

C18H15Br — CID 170498426

IUPAC9-(4-bromobut-1-enyl)anthracene
SMILESBrCCC=Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C18H15Br/c19-12-6-5-11-18-16-9-3-1-7-14(16)13-15-8-2-4-10-17(15)18/h1-5,7-11,13H,6,12H2
InChIKeyYVPHVZRNQAOSPR-UHFFFAOYSA-N
MW311.22 g/mol
LogP5.79
Rot. Bonds3

About 9-(4-bromobut-1-enyl)anthracene

9-(4-bromobut-1-enyl)anthracene (PubChem CID 170498426) has the molecular formula C18H15Br and a molecular weight of 311.22 g/mol. Its IUPAC name is 9-(4-bromobut-1-enyl)anthracene.

Molecular Properties

Compound Name9-(4-bromobut-1-enyl)anthracene
PubChem CID170498426
Molecular FormulaC18H15Br
Molecular Weight311.22 g/mol
Exact Mass310.04
IUPAC Name9-(4-bromobut-1-enyl)anthracene
SMILESBrCCC=Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C18H15Br/c19-12-6-5-11-18-16-9-3-1-7-14(16)13-15-8-2-4-10-17(15)18/h1-5,7-11,13H,6,12H2
InChIKeyYVPHVZRNQAOSPR-UHFFFAOYSA-N
XLogP5.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.22
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-(3-bromoprop-1-enyl)anthracene
CID 169476418
9-pent-1-enylanthracene
CID 173045692
1-(4-bromobut-1-enyl)-2-methylnaphthalene
CID 170498133
3-anthracen-9-ylprop-2-en-1-amine
CID 169464466
9-[(E)-3-naphthalen-1-ylprop-1-enyl]anthracene
CID 10569477
4-anthracen-9-ylbut-3-enamide
CID 170798903
9-[(E)-2-naphthalen-1-ylethenyl]anthracene
CID 139205427
9-(2-naphthalen-1-ylethenyl)anthracene
CID 630261
S-(3-anthracen-9-ylprop-2-enyl) ethanethioate
CID 169458206
9-[(1Z,3E)-4-phenylbuta-1,3-dienyl]anthracene
CID 101210227
[(Z)-2-anthracen-9-ylethenyl]-oxidoazanium
CID 102288508
1-[(E)-3-anthracen-9-ylprop-1-enyl]naphthalen-2-ol
CID 102214824

Frequently Asked Questions

What is the IUPAC name of 9-(4-bromobut-1-enyl)anthracene?
The IUPAC name of 9-(4-bromobut-1-enyl)anthracene (CID 170498426) is 9-(4-bromobut-1-enyl)anthracene.
What is the SMILES notation for 9-(4-bromobut-1-enyl)anthracene?
The canonical SMILES for 9-(4-bromobut-1-enyl)anthracene is BrCCC=Cc1c2ccccc2cc2ccccc12.
What is the InChIKey of 9-(4-bromobut-1-enyl)anthracene?
The InChIKey is YVPHVZRNQAOSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br/c19-12-6-5-11-18-16-9-3-1-7-14(16)13-15-8-2-4-10-17(15)18/h1-5,7-11,13H,6,12H2.
What are the key properties of 9-(4-bromobut-1-enyl)anthracene?
9-(4-bromobut-1-enyl)anthracene has a molecular weight of 311.22 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromobut-1-enyl)anthracene is sourced from PubChem (CID 170498426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).