6,18-dibromo-2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,9,14,16(21),17,19-octaene

C20H14Br2O2 — CID 4195503

IUPAC6,18-dibromo-2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,9,14,16(21),17,19-octaene
SMILESBrc1ccc2c(c1)C=C1CCCC3=Cc4cc(Br)ccc4OC13O2
InChIInChI=1S/C20H14Br2O2/c21-16-4-6-18-12(10-16)8-14-2-1-3-15-9-13-11-17(22)5-7-19(13)24-20(14,15)23-18/h4-11H,1-3H2
InChIKeyOIOQWRFZRLLBRX-UHFFFAOYSA-N
MW446.14 g/mol
LogP6.34
Rot. Bonds

About 6,18-dibromo-2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,9,14,16(21),17,19-octaene

6,18-dibromo-2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,9,14,16(21),17,19-octaene (PubChem CID 4195503) has the molecular formula C20H14Br2O2 and a molecular weight of 446.14 g/mol. Its IUPAC name is 6,18-dibromo-2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,9,14,16(21),17,19-octaene.

Molecular Properties

Compound Name6,18-dibromo-2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,9,14,16(21),17,19-octaene
PubChem CID4195503
Molecular FormulaC20H14Br2O2
Molecular Weight446.14 g/mol
Exact Mass443.94
IUPAC Name6,18-dibromo-2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,9,14,16(21),17,19-octaene
SMILESBrc1ccc2c(c1)C=C1CCCC3=Cc4cc(Br)ccc4OC13O2
InChIInChI=1S/C20H14Br2O2/c21-16-4-6-18-12(10-16)8-14-2-1-3-15-9-13-11-17(22)5-7-19(13)24-20(14,15)23-18/h4-11H,1-3H2
InChIKeyOIOQWRFZRLLBRX-UHFFFAOYSA-N
XLogP6.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.14
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6,18-dibromo-2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,9,14,16(21),17,19-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,18-dibromo-2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,9,14,16(21),17,19-octaene?
The IUPAC name of 6,18-dibromo-2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,9,14,16(21),17,19-octaene (CID 4195503) is 6,18-dibromo-2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,9,14,16(21),17,19-octaene.
What is the SMILES notation for 6,18-dibromo-2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,9,14,16(21),17,19-octaene?
The canonical SMILES for 6,18-dibromo-2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,9,14,16(21),17,19-octaene is Brc1ccc2c(c1)C=C1CCCC3=Cc4cc(Br)ccc4OC13O2.
What is the InChIKey of 6,18-dibromo-2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,9,14,16(21),17,19-octaene?
The InChIKey is OIOQWRFZRLLBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Br2O2/c21-16-4-6-18-12(10-16)8-14-2-1-3-15-9-13-11-17(22)5-7-19(13)24-20(14,15)23-18/h4-11H,1-3H2.
What are the key properties of 6,18-dibromo-2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,9,14,16(21),17,19-octaene?
6,18-dibromo-2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,9,14,16(21),17,19-octaene has a molecular weight of 446.14 g/mol, XLogP of 6.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,18-dibromo-2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,9,14,16(21),17,19-octaene is sourced from PubChem (CID 4195503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).