1,8-bis(2-bromoethynyl)anthracene

C18H8Br2 — CID 71401703

IUPAC1,8-bis(2-bromoethynyl)anthracene
SMILESBrC#Cc1cccc2cc3cccc(C#CBr)c3cc12
InChIInChI=1S/C18H8Br2/c19-9-7-13-3-1-5-15-11-16-6-2-4-14(8-10-20)18(16)12-17(13)15/h1-6,11-12H
InChIKeyWFUROLPAVDZASM-UHFFFAOYSA-N
MW384.07 g/mol
LogP5.40
Rot. Bonds

About 1,8-bis(2-bromoethynyl)anthracene

1,8-bis(2-bromoethynyl)anthracene (PubChem CID 71401703) has the molecular formula C18H8Br2 and a molecular weight of 384.07 g/mol. Its IUPAC name is 1,8-bis(2-bromoethynyl)anthracene.

Molecular Properties

Compound Name1,8-bis(2-bromoethynyl)anthracene
PubChem CID71401703
Molecular FormulaC18H8Br2
Molecular Weight384.07 g/mol
Exact Mass381.90
IUPAC Name1,8-bis(2-bromoethynyl)anthracene
SMILESBrC#Cc1cccc2cc3cccc(C#CBr)c3cc12
InChIInChI=1S/C18H8Br2/c19-9-7-13-3-1-5-15-11-16-6-2-4-14(8-10-20)18(16)12-17(13)15/h1-6,11-12H
InChIKeyWFUROLPAVDZASM-UHFFFAOYSA-N
XLogP5.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.07
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,8-bis(2-bromoethynyl)anthracene?
The IUPAC name of 1,8-bis(2-bromoethynyl)anthracene (CID 71401703) is 1,8-bis(2-bromoethynyl)anthracene.
What is the SMILES notation for 1,8-bis(2-bromoethynyl)anthracene?
The canonical SMILES for 1,8-bis(2-bromoethynyl)anthracene is BrC#Cc1cccc2cc3cccc(C#CBr)c3cc12.
What is the InChIKey of 1,8-bis(2-bromoethynyl)anthracene?
The InChIKey is WFUROLPAVDZASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Br2/c19-9-7-13-3-1-5-15-11-16-6-2-4-14(8-10-20)18(16)12-17(13)15/h1-6,11-12H.
What are the key properties of 1,8-bis(2-bromoethynyl)anthracene?
1,8-bis(2-bromoethynyl)anthracene has a molecular weight of 384.07 g/mol, XLogP of 5.40, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis(2-bromoethynyl)anthracene is sourced from PubChem (CID 71401703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).