3,9-dibromo-6,6-dioctylbenzo[d][1,3]benzodioxepine

C29H40Br2O2 — CID 21043429

IUPAC3,9-dibromo-6,6-dioctylbenzo[d][1,3]benzodioxepine
SMILESCCCCCCCCC1(CCCCCCCC)Oc2cc(Br)ccc2-c2ccc(Br)cc2O1
InChIInChI=1S/C29H40Br2O2/c1-3-5-7-9-11-13-19-29(20-14-12-10-8-6-4-2)32-27-21-23(30)15-17-25(27)26-18-16-24(31)22-28(26)33-29/h15-18,21-22H,3-14,19-20H2,1-2H3
InChIKeyUPURFGVSKAKWQE-UHFFFAOYSA-N
MW580.45 g/mol
LogP10.85
Rot. Bonds14

About 3,9-dibromo-6,6-dioctylbenzo[d][1,3]benzodioxepine

3,9-dibromo-6,6-dioctylbenzo[d][1,3]benzodioxepine (PubChem CID 21043429) has the molecular formula C29H40Br2O2 and a molecular weight of 580.45 g/mol. Its IUPAC name is 3,9-dibromo-6,6-dioctylbenzo[d][1,3]benzodioxepine.

Molecular Properties

Compound Name3,9-dibromo-6,6-dioctylbenzo[d][1,3]benzodioxepine
PubChem CID21043429
Molecular FormulaC29H40Br2O2
Molecular Weight580.45 g/mol
Exact Mass578.14
IUPAC Name3,9-dibromo-6,6-dioctylbenzo[d][1,3]benzodioxepine
SMILESCCCCCCCCC1(CCCCCCCC)Oc2cc(Br)ccc2-c2ccc(Br)cc2O1
InChIInChI=1S/C29H40Br2O2/c1-3-5-7-9-11-13-19-29(20-14-12-10-8-6-4-2)32-27-21-23(30)15-17-25(27)26-18-16-24(31)22-28(26)33-29/h15-18,21-22H,3-14,19-20H2,1-2H3
InChIKeyUPURFGVSKAKWQE-UHFFFAOYSA-N
XLogP10.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.45
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,9-dibromo-6,6-dioctylbenzo[d][1,3]benzodioxepine?
The IUPAC name of 3,9-dibromo-6,6-dioctylbenzo[d][1,3]benzodioxepine (CID 21043429) is 3,9-dibromo-6,6-dioctylbenzo[d][1,3]benzodioxepine.
What is the SMILES notation for 3,9-dibromo-6,6-dioctylbenzo[d][1,3]benzodioxepine?
The canonical SMILES for 3,9-dibromo-6,6-dioctylbenzo[d][1,3]benzodioxepine is CCCCCCCCC1(CCCCCCCC)Oc2cc(Br)ccc2-c2ccc(Br)cc2O1.
What is the InChIKey of 3,9-dibromo-6,6-dioctylbenzo[d][1,3]benzodioxepine?
The InChIKey is UPURFGVSKAKWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40Br2O2/c1-3-5-7-9-11-13-19-29(20-14-12-10-8-6-4-2)32-27-21-23(30)15-17-25(27)26-18-16-24(31)22-28(26)33-29/h15-18,21-22H,3-14,19-20H2,1-2H3.
What are the key properties of 3,9-dibromo-6,6-dioctylbenzo[d][1,3]benzodioxepine?
3,9-dibromo-6,6-dioctylbenzo[d][1,3]benzodioxepine has a molecular weight of 580.45 g/mol, XLogP of 10.85, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dibromo-6,6-dioctylbenzo[d][1,3]benzodioxepine is sourced from PubChem (CID 21043429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).