11,12,24-tribromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene

C20H21Br3O6 — CID 6420336

IUPAC11,12,24-tribromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene
SMILESBrc1ccc2c(c1)OCCOCCOc1cc(Br)c(Br)cc1OCCOCCO2
InChIInChI=1S/C20H21Br3O6/c21-14-1-2-17-18(11-14)27-8-4-25-6-10-29-20-13-16(23)15(22)12-19(20)28-9-5-24-3-7-26-17/h1-2,11-13H,3-10H2
InChIKeyDYNZERRZPSTDPM-UHFFFAOYSA-N
MW597.09 g/mol
LogP5.24
Rot. Bonds

About 11,12,24-tribromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene

11,12,24-tribromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene (PubChem CID 6420336) has the molecular formula C20H21Br3O6 and a molecular weight of 597.09 g/mol. Its IUPAC name is 11,12,24-tribromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene.

Molecular Properties

Compound Name11,12,24-tribromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene
PubChem CID6420336
Molecular FormulaC20H21Br3O6
Molecular Weight597.09 g/mol
Exact Mass593.89
IUPAC Name11,12,24-tribromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene
SMILESBrc1ccc2c(c1)OCCOCCOc1cc(Br)c(Br)cc1OCCOCCO2
InChIInChI=1S/C20H21Br3O6/c21-14-1-2-17-18(11-14)27-8-4-25-6-10-29-20-13-16(23)15(22)12-19(20)28-9-5-24-3-7-26-17/h1-2,11-13H,3-10H2
InChIKeyDYNZERRZPSTDPM-UHFFFAOYSA-N
XLogP5.24
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.09
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11,12,24-tribromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene with MolForge

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Related Compounds

11-bromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene
CID 2724769
17-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 23636185
20-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 101436486
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-diol
CID 13273773
6-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxine
CID 137498464
4,7,10,14,17,20-hexaoxatricyclo[11.7.0.03,11]icosa-1(13),2,11-triene
CID 176853377
2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
CID 2724802
14,30-dimethyl-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene
CID 90365748
2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylazanium chloride
CID 44723481
ethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
CID 142832225
dimethyl-bis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)silane
CID 102398924
2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 161330562

Frequently Asked Questions

What is the IUPAC name of 11,12,24-tribromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene?
The IUPAC name of 11,12,24-tribromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene (CID 6420336) is 11,12,24-tribromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene.
What is the SMILES notation for 11,12,24-tribromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene?
The canonical SMILES for 11,12,24-tribromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene is Brc1ccc2c(c1)OCCOCCOc1cc(Br)c(Br)cc1OCCOCCO2.
What is the InChIKey of 11,12,24-tribromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene?
The InChIKey is DYNZERRZPSTDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Br3O6/c21-14-1-2-17-18(11-14)27-8-4-25-6-10-29-20-13-16(23)15(22)12-19(20)28-9-5-24-3-7-26-17/h1-2,11-13H,3-10H2.
What are the key properties of 11,12,24-tribromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene?
11,12,24-tribromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene has a molecular weight of 597.09 g/mol, XLogP of 5.24, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12,24-tribromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene is sourced from PubChem (CID 6420336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).