2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;tris(2-(phenoxymethyl)oxirane);propane;2,4,6-tribromophenol

C54H61Br7O9 — CID 157133454

IUPAC2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;tris(2-(phenoxymethyl)oxirane);propane;2,4,6-tribromophenol
SMILESCC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1.CCC.CCC.Oc1c(Br)cc(Br)cc1Br.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/C15H12Br4O2.3C9H10O2.C6H3Br3O.2C3H8/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8;3*1-2-4-8(5-3-1)10-6-9-7-11-9;7-3-1-4(8)6(10)5(9)2-3;2*1-3-2/h3-6,20-21H,1-2H3;3*1-5,9H,6-7H2;1-2,10H;2*3H2,1-2H3
InChIKeyAJIMUCGSWOJYCY-UHFFFAOYSA-N
MW1413.40 g/mol
LogP17.38
Rot. Bonds11

About 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;tris(2-(phenoxymethyl)oxirane);propane;2,4,6-tribromophenol

2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;tris(2-(phenoxymethyl)oxirane);propane;2,4,6-tribromophenol (PubChem CID 157133454) has the molecular formula C54H61Br7O9 and a molecular weight of 1413.40 g/mol. Its IUPAC name is 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;tris(2-(phenoxymethyl)oxirane);propane;2,4,6-tribromophenol.

Molecular Properties

Compound Name2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;tris(2-(phenoxymethyl)oxirane);propane;2,4,6-tribromophenol
PubChem CID157133454
Molecular FormulaC54H61Br7O9
Molecular Weight1413.40 g/mol
Exact Mass1405.86
IUPAC Name2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;tris(2-(phenoxymethyl)oxirane);propane;2,4,6-tribromophenol
SMILESCC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1.CCC.CCC.Oc1c(Br)cc(Br)cc1Br.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/C15H12Br4O2.3C9H10O2.C6H3Br3O.2C3H8/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8;3*1-2-4-8(5-3-1)10-6-9-7-11-9;7-3-1-4(8)6(10)5(9)2-3;2*1-3-2/h3-6,20-21H,1-2H3;3*1-5,9H,6-7H2;1-2,10H;2*3H2,1-2H3
InChIKeyAJIMUCGSWOJYCY-UHFFFAOYSA-N
XLogP17.38
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001413.40
LogP ≤ 517.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane
CID 90797707
ethane;(2S)-2-(phenoxymethyl)oxirane
CID 164913694
ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496
1,3-ditert-butylbenzene;ethane;methane;bis(2-(phenoxymethyl)oxirane)
CID 160560023
3-[2-[3-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol
CID 162758464
4-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenol
CID 88996492
ethene;2-(phenoxymethyl)oxirane
CID 135283522
bis(1,4-diethylbenzene);tris(2-(phenoxymethyl)oxirane)
CID 158955106
2-[[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-[2,6-dibromo-4-[2-[3,5-dibromo-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 160813458
(2R)-2-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]oxirane
CID 153368265
carbanide;ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(yttrium)
CID 162167972
4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 161041775

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;tris(2-(phenoxymethyl)oxirane);propane;2,4,6-tribromophenol?
The IUPAC name of 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;tris(2-(phenoxymethyl)oxirane);propane;2,4,6-tribromophenol (CID 157133454) is 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;tris(2-(phenoxymethyl)oxirane);propane;2,4,6-tribromophenol.
What is the SMILES notation for 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;tris(2-(phenoxymethyl)oxirane);propane;2,4,6-tribromophenol?
The canonical SMILES for 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;tris(2-(phenoxymethyl)oxirane);propane;2,4,6-tribromophenol is CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1.CCC.CCC.Oc1c(Br)cc(Br)cc1Br.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.
What is the InChIKey of 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;tris(2-(phenoxymethyl)oxirane);propane;2,4,6-tribromophenol?
The InChIKey is AJIMUCGSWOJYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br4O2.3C9H10O2.C6H3Br3O.2C3H8/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8;3*1-2-4-8(5-3-1)10-6-9-7-11-9;7-3-1-4(8)6(10)5(9)2-3;2*1-3-2/h3-6,20-21H,1-2H3;3*1-5,9H,6-7H2;1-2,10H;2*3H2,1-2H3.
What are the key properties of 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;tris(2-(phenoxymethyl)oxirane);propane;2,4,6-tribromophenol?
2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;tris(2-(phenoxymethyl)oxirane);propane;2,4,6-tribromophenol has a molecular weight of 1413.40 g/mol, XLogP of 17.38, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;tris(2-(phenoxymethyl)oxirane);propane;2,4,6-tribromophenol is sourced from PubChem (CID 157133454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).