5,28-dibromo-12,21-dioxahexacyclo[20.8.0.02,11.03,8.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,14,16,18,23,25(30),26,28-tridecaene

C28H18Br2O2 — CID 568887

IUPAC5,28-dibromo-12,21-dioxahexacyclo[20.8.0.02,11.03,8.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,14,16,18,23,25(30),26,28-tridecaene
SMILESBrc1ccc2ccc3c(c2c1)-c1c(ccc2ccc(Br)cc12)OCc1ccccc1CO3
InChIInChI=1S/C28H18Br2O2/c29-21-9-5-17-7-11-25-27(23(17)13-21)28-24-14-22(30)10-6-18(24)8-12-26(28)32-16-20-4-2-1-3-19(20)15-31-25/h1-14H,15-16H2
InChIKeyZNBFNXBNPYVHNF-UHFFFAOYSA-N
MW546.26 g/mol
LogP8.66
Rot. Bonds

About 5,28-dibromo-12,21-dioxahexacyclo[20.8.0.02,11.03,8.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,14,16,18,23,25(30),26,28-tridecaene

5,28-dibromo-12,21-dioxahexacyclo[20.8.0.02,11.03,8.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,14,16,18,23,25(30),26,28-tridecaene (PubChem CID 568887) has the molecular formula C28H18Br2O2 and a molecular weight of 546.26 g/mol. Its IUPAC name is 5,28-dibromo-12,21-dioxahexacyclo[20.8.0.02,11.03,8.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,14,16,18,23,25(30),26,28-tridecaene.

Molecular Properties

Compound Name5,28-dibromo-12,21-dioxahexacyclo[20.8.0.02,11.03,8.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,14,16,18,23,25(30),26,28-tridecaene
PubChem CID568887
Molecular FormulaC28H18Br2O2
Molecular Weight546.26 g/mol
Exact Mass543.97
IUPAC Name5,28-dibromo-12,21-dioxahexacyclo[20.8.0.02,11.03,8.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,14,16,18,23,25(30),26,28-tridecaene
SMILESBrc1ccc2ccc3c(c2c1)-c1c(ccc2ccc(Br)cc12)OCc1ccccc1CO3
InChIInChI=1S/C28H18Br2O2/c29-21-9-5-17-7-11-25-27(23(17)13-21)28-24-14-22(30)10-6-18(24)8-12-26(28)32-16-20-4-2-1-3-19(20)15-31-25/h1-14H,15-16H2
InChIKeyZNBFNXBNPYVHNF-UHFFFAOYSA-N
XLogP8.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.26
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5,28-dibromo-12,21-dioxahexacyclo[20.8.0.02,11.03,8.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,14,16,18,23,25(30),26,28-tridecaene with MolForge

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Related Compounds

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CID 122502856
12-oxa-22-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-19-amine
CID 71568106
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12,15,18,21,42,45,48,51-octaoxanonacyclo[50.8.0.02,11.03,8.022,31.025,30.032,41.033,38.055,60]hexaconta-1(52),2(11),3,5,7,9,22(31),23,25,27,29,32(41),33,35,37,39,53,55,57,59-icosaene
CID 101060260
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CID 132537273
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CID 142294271
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CID 54366501
14,14-dimethyl-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
CID 59790961
12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-amine
CID 139362841

Frequently Asked Questions

What is the IUPAC name of 5,28-dibromo-12,21-dioxahexacyclo[20.8.0.02,11.03,8.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,14,16,18,23,25(30),26,28-tridecaene?
The IUPAC name of 5,28-dibromo-12,21-dioxahexacyclo[20.8.0.02,11.03,8.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,14,16,18,23,25(30),26,28-tridecaene (CID 568887) is 5,28-dibromo-12,21-dioxahexacyclo[20.8.0.02,11.03,8.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,14,16,18,23,25(30),26,28-tridecaene.
What is the SMILES notation for 5,28-dibromo-12,21-dioxahexacyclo[20.8.0.02,11.03,8.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,14,16,18,23,25(30),26,28-tridecaene?
The canonical SMILES for 5,28-dibromo-12,21-dioxahexacyclo[20.8.0.02,11.03,8.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,14,16,18,23,25(30),26,28-tridecaene is Brc1ccc2ccc3c(c2c1)-c1c(ccc2ccc(Br)cc12)OCc1ccccc1CO3.
What is the InChIKey of 5,28-dibromo-12,21-dioxahexacyclo[20.8.0.02,11.03,8.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,14,16,18,23,25(30),26,28-tridecaene?
The InChIKey is ZNBFNXBNPYVHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Br2O2/c29-21-9-5-17-7-11-25-27(23(17)13-21)28-24-14-22(30)10-6-18(24)8-12-26(28)32-16-20-4-2-1-3-19(20)15-31-25/h1-14H,15-16H2.
What are the key properties of 5,28-dibromo-12,21-dioxahexacyclo[20.8.0.02,11.03,8.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,14,16,18,23,25(30),26,28-tridecaene?
5,28-dibromo-12,21-dioxahexacyclo[20.8.0.02,11.03,8.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,14,16,18,23,25(30),26,28-tridecaene has a molecular weight of 546.26 g/mol, XLogP of 8.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,28-dibromo-12,21-dioxahexacyclo[20.8.0.02,11.03,8.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,14,16,18,23,25(30),26,28-tridecaene is sourced from PubChem (CID 568887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).