5,11-dibromo-13,15-dimethoxytricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene

C18H18Br2O2 — CID 129117919

IUPAC5,11-dibromo-13,15-dimethoxytricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene
SMILESCOc1cc2c(Br)cc1CCc1cc(OC)c(cc1Br)CC2
InChIInChI=1S/C18H18Br2O2/c1-21-17-9-11-4-6-14-8-16(20)12(10-18(14)22-2)3-5-13(17)7-15(11)19/h7-10H,3-6H2,1-2H3
InChIKeyKSDHCEGZUIIDCF-UHFFFAOYSA-N
MW426.15 g/mol
LogP5.11
Rot. Bonds2

About 5,11-dibromo-13,15-dimethoxytricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene

5,11-dibromo-13,15-dimethoxytricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene (PubChem CID 129117919) has the molecular formula C18H18Br2O2 and a molecular weight of 426.15 g/mol. Its IUPAC name is 5,11-dibromo-13,15-dimethoxytricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene.

Molecular Properties

Compound Name5,11-dibromo-13,15-dimethoxytricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene
PubChem CID129117919
Molecular FormulaC18H18Br2O2
Molecular Weight426.15 g/mol
Exact Mass423.97
IUPAC Name5,11-dibromo-13,15-dimethoxytricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene
SMILESCOc1cc2c(Br)cc1CCc1cc(OC)c(cc1Br)CC2
InChIInChI=1S/C18H18Br2O2/c1-21-17-9-11-4-6-14-8-16(20)12(10-18(14)22-2)3-5-13(17)7-15(11)19/h7-10H,3-6H2,1-2H3
InChIKeyKSDHCEGZUIIDCF-UHFFFAOYSA-N
XLogP5.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.15
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5,11-dibromo-13,15-dimethoxytricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11-dibromo-13,15-dimethoxytricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene?
The IUPAC name of 5,11-dibromo-13,15-dimethoxytricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene (CID 129117919) is 5,11-dibromo-13,15-dimethoxytricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene.
What is the SMILES notation for 5,11-dibromo-13,15-dimethoxytricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene?
The canonical SMILES for 5,11-dibromo-13,15-dimethoxytricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene is COc1cc2c(Br)cc1CCc1cc(OC)c(cc1Br)CC2.
What is the InChIKey of 5,11-dibromo-13,15-dimethoxytricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene?
The InChIKey is KSDHCEGZUIIDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2O2/c1-21-17-9-11-4-6-14-8-16(20)12(10-18(14)22-2)3-5-13(17)7-15(11)19/h7-10H,3-6H2,1-2H3.
What are the key properties of 5,11-dibromo-13,15-dimethoxytricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene?
5,11-dibromo-13,15-dimethoxytricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene has a molecular weight of 426.15 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-dibromo-13,15-dimethoxytricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene is sourced from PubChem (CID 129117919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).