2,3-dibromo-6,18-diethyl-10,14-dioxatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene

C21H24Br2O2 — CID 134885244

IUPAC2,3-dibromo-6,18-diethyl-10,14-dioxatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene
SMILESCCc1ccc2c(c1)C(Br)C(Br)c1cc(CC)ccc1OCCCO2
InChIInChI=1S/C21H24Br2O2/c1-3-14-6-8-18-16(12-14)20(22)21(23)17-13-15(4-2)7-9-19(17)25-11-5-10-24-18/h6-9,12-13,20-21H,3-5,10-11H2,1-2H3
InChIKeyJOYBMECHCLTSQT-UHFFFAOYSA-N
MW468.23 g/mol
LogP6.54
Rot. Bonds2

About 2,3-dibromo-6,18-diethyl-10,14-dioxatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene

2,3-dibromo-6,18-diethyl-10,14-dioxatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene (PubChem CID 134885244) has the molecular formula C21H24Br2O2 and a molecular weight of 468.23 g/mol. Its IUPAC name is 2,3-dibromo-6,18-diethyl-10,14-dioxatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene.

Molecular Properties

Compound Name2,3-dibromo-6,18-diethyl-10,14-dioxatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene
PubChem CID134885244
Molecular FormulaC21H24Br2O2
Molecular Weight468.23 g/mol
Exact Mass466.01
IUPAC Name2,3-dibromo-6,18-diethyl-10,14-dioxatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene
SMILESCCc1ccc2c(c1)C(Br)C(Br)c1cc(CC)ccc1OCCCO2
InChIInChI=1S/C21H24Br2O2/c1-3-14-6-8-18-16(12-14)20(22)21(23)17-13-15(4-2)7-9-19(17)25-11-5-10-24-18/h6-9,12-13,20-21H,3-5,10-11H2,1-2H3
InChIKeyJOYBMECHCLTSQT-UHFFFAOYSA-N
XLogP6.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.23
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-6,18-diethyl-10,14-dioxatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene?
The IUPAC name of 2,3-dibromo-6,18-diethyl-10,14-dioxatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene (CID 134885244) is 2,3-dibromo-6,18-diethyl-10,14-dioxatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene.
What is the SMILES notation for 2,3-dibromo-6,18-diethyl-10,14-dioxatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene?
The canonical SMILES for 2,3-dibromo-6,18-diethyl-10,14-dioxatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene is CCc1ccc2c(c1)C(Br)C(Br)c1cc(CC)ccc1OCCCO2.
What is the InChIKey of 2,3-dibromo-6,18-diethyl-10,14-dioxatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene?
The InChIKey is JOYBMECHCLTSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Br2O2/c1-3-14-6-8-18-16(12-14)20(22)21(23)17-13-15(4-2)7-9-19(17)25-11-5-10-24-18/h6-9,12-13,20-21H,3-5,10-11H2,1-2H3.
What are the key properties of 2,3-dibromo-6,18-diethyl-10,14-dioxatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene?
2,3-dibromo-6,18-diethyl-10,14-dioxatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene has a molecular weight of 468.23 g/mol, XLogP of 6.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-6,18-diethyl-10,14-dioxatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene is sourced from PubChem (CID 134885244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).