17,18-dibromo-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene

C14H18Br2O5 — CID 626360

IUPAC17,18-dibromo-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene
SMILESBrc1cc2c(cc1Br)OCCOCCOCCOCCO2
InChIInChI=1S/C14H18Br2O5/c15-11-9-13-14(10-12(11)16)21-8-6-19-4-2-17-1-3-18-5-7-20-13/h9-10H,1-8H2
InChIKeyJBQPMTPIOPFZOU-UHFFFAOYSA-N
MW426.10 g/mol
LogP3.03
Rot. Bonds

About 17,18-dibromo-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene

17,18-dibromo-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene (PubChem CID 626360) has the molecular formula C14H18Br2O5 and a molecular weight of 426.10 g/mol. Its IUPAC name is 17,18-dibromo-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene.

Molecular Properties

Compound Name17,18-dibromo-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene
PubChem CID626360
Molecular FormulaC14H18Br2O5
Molecular Weight426.10 g/mol
Exact Mass423.95
IUPAC Name17,18-dibromo-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene
SMILESBrc1cc2c(cc1Br)OCCOCCOCCOCCO2
InChIInChI=1S/C14H18Br2O5/c15-11-9-13-14(10-12(11)16)21-8-6-19-4-2-17-1-3-18-5-7-20-13/h9-10H,1-8H2
InChIKeyJBQPMTPIOPFZOU-UHFFFAOYSA-N
XLogP3.03
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.10
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 17,18-dibromo-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene?
The IUPAC name of 17,18-dibromo-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene (CID 626360) is 17,18-dibromo-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene.
What is the SMILES notation for 17,18-dibromo-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene?
The canonical SMILES for 17,18-dibromo-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene is Brc1cc2c(cc1Br)OCCOCCOCCOCCO2.
What is the InChIKey of 17,18-dibromo-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene?
The InChIKey is JBQPMTPIOPFZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2O5/c15-11-9-13-14(10-12(11)16)21-8-6-19-4-2-17-1-3-18-5-7-20-13/h9-10H,1-8H2.
What are the key properties of 17,18-dibromo-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene?
17,18-dibromo-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene has a molecular weight of 426.10 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17,18-dibromo-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene is sourced from PubChem (CID 626360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).