4,5-dibromo-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-1,3,5,7,9,11,13-heptaene

C14H6Br2O — CID 123634923

IUPAC4,5-dibromo-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-1,3,5,7,9,11,13-heptaene
SMILESBrc1cc2c(cc1Br)c1oc2c2ccccc21
InChIInChI=1S/C14H6Br2O/c15-11-5-9-10(6-12(11)16)14-8-4-2-1-3-7(8)13(9)17-14/h1-6H
InChIKeyQFFLNJLWOXHDMD-UHFFFAOYSA-N
MW350.01 g/mol
LogP5.70
Rot. Bonds

About 4,5-dibromo-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-1,3,5,7,9,11,13-heptaene

4,5-dibromo-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-1,3,5,7,9,11,13-heptaene (PubChem CID 123634923) has the molecular formula C14H6Br2O and a molecular weight of 350.01 g/mol. Its IUPAC name is 4,5-dibromo-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-1,3,5,7,9,11,13-heptaene.

Molecular Properties

Compound Name4,5-dibromo-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-1,3,5,7,9,11,13-heptaene
PubChem CID123634923
Molecular FormulaC14H6Br2O
Molecular Weight350.01 g/mol
Exact Mass347.88
IUPAC Name4,5-dibromo-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-1,3,5,7,9,11,13-heptaene
SMILESBrc1cc2c(cc1Br)c1oc2c2ccccc21
InChIInChI=1S/C14H6Br2O/c15-11-5-9-10(6-12(11)16)14-8-4-2-1-3-7(8)13(9)17-14/h1-6H
InChIKeyQFFLNJLWOXHDMD-UHFFFAOYSA-N
XLogP5.70
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.01
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-1,3,5,7,9,11,13-heptaene?
The IUPAC name of 4,5-dibromo-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-1,3,5,7,9,11,13-heptaene (CID 123634923) is 4,5-dibromo-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-1,3,5,7,9,11,13-heptaene.
What is the SMILES notation for 4,5-dibromo-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-1,3,5,7,9,11,13-heptaene?
The canonical SMILES for 4,5-dibromo-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-1,3,5,7,9,11,13-heptaene is Brc1cc2c(cc1Br)c1oc2c2ccccc21.
What is the InChIKey of 4,5-dibromo-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-1,3,5,7,9,11,13-heptaene?
The InChIKey is QFFLNJLWOXHDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Br2O/c15-11-5-9-10(6-12(11)16)14-8-4-2-1-3-7(8)13(9)17-14/h1-6H.
What are the key properties of 4,5-dibromo-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-1,3,5,7,9,11,13-heptaene?
4,5-dibromo-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-1,3,5,7,9,11,13-heptaene has a molecular weight of 350.01 g/mol, XLogP of 5.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-1,3,5,7,9,11,13-heptaene is sourced from PubChem (CID 123634923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).