[20-bromo-1-(20-bromo-5,7,9,11,13,15,17-heptamethyl-1-phenylmethoxyicosoxy)-5,7,9,11,13,15,17-heptamethylicosoxy]methylbenzene

C68H120Br2O3 — CID 176549085

IUPAC[20-bromo-1-(20-bromo-5,7,9,11,13,15,17-heptamethyl-1-phenylmethoxyicosoxy)-5,7,9,11,13,15,17-heptamethylicosoxy]methylbenzene
SMILESCC(CCCBr)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CCCC(OCc1ccccc1)OC(CCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CCCBr)OCc1ccccc1
InChIInChI=1S/C68H120Br2O3/c1-51(37-55(5)41-59(9)45-63(13)47-61(11)43-57(7)39-53(3)27-23-35-69)25-21-33-67(71-49-65-29-17-15-18-30-65)73-68(72-50-66-31-19-16-20-32-66)34-22-26-52(2)38-56(6)42-60(10)46-64(14)48-62(12)44-58(8)40-54(4)28-24-36-70/h15-20,29-32,51-64,67-68H,21-28,33-50H2,1-14H3
InChIKeyPVYCZJHEEBBQOX-UHFFFAOYSA-N
MW1145.51 g/mol
LogP22.37
Rot. Bonds46

About [20-bromo-1-(20-bromo-5,7,9,11,13,15,17-heptamethyl-1-phenylmethoxyicosoxy)-5,7,9,11,13,15,17-heptamethylicosoxy]methylbenzene

[20-bromo-1-(20-bromo-5,7,9,11,13,15,17-heptamethyl-1-phenylmethoxyicosoxy)-5,7,9,11,13,15,17-heptamethylicosoxy]methylbenzene (PubChem CID 176549085) has the molecular formula C68H120Br2O3 and a molecular weight of 1145.51 g/mol. Its IUPAC name is [20-bromo-1-(20-bromo-5,7,9,11,13,15,17-heptamethyl-1-phenylmethoxyicosoxy)-5,7,9,11,13,15,17-heptamethylicosoxy]methylbenzene.

Molecular Properties

Compound Name[20-bromo-1-(20-bromo-5,7,9,11,13,15,17-heptamethyl-1-phenylmethoxyicosoxy)-5,7,9,11,13,15,17-heptamethylicosoxy]methylbenzene
PubChem CID176549085
Molecular FormulaC68H120Br2O3
Molecular Weight1145.51 g/mol
Exact Mass1142.76
IUPAC Name[20-bromo-1-(20-bromo-5,7,9,11,13,15,17-heptamethyl-1-phenylmethoxyicosoxy)-5,7,9,11,13,15,17-heptamethylicosoxy]methylbenzene
SMILESCC(CCCBr)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CCCC(OCc1ccccc1)OC(CCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CCCBr)OCc1ccccc1
InChIInChI=1S/C68H120Br2O3/c1-51(37-55(5)41-59(9)45-63(13)47-61(11)43-57(7)39-53(3)27-23-35-69)25-21-33-67(71-49-65-29-17-15-18-30-65)73-68(72-50-66-31-19-16-20-32-66)34-22-26-52(2)38-56(6)42-60(10)46-64(14)48-62(12)44-58(8)40-54(4)28-24-36-70/h15-20,29-32,51-64,67-68H,21-28,33-50H2,1-14H3
InChIKeyPVYCZJHEEBBQOX-UHFFFAOYSA-N
XLogP22.37
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds46
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001145.51
LogP ≤ 522.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [20-bromo-1-(20-bromo-5,7,9,11,13,15,17-heptamethyl-1-phenylmethoxyicosoxy)-5,7,9,11,13,15,17-heptamethylicosoxy]methylbenzene?
The IUPAC name of [20-bromo-1-(20-bromo-5,7,9,11,13,15,17-heptamethyl-1-phenylmethoxyicosoxy)-5,7,9,11,13,15,17-heptamethylicosoxy]methylbenzene (CID 176549085) is [20-bromo-1-(20-bromo-5,7,9,11,13,15,17-heptamethyl-1-phenylmethoxyicosoxy)-5,7,9,11,13,15,17-heptamethylicosoxy]methylbenzene.
What is the SMILES notation for [20-bromo-1-(20-bromo-5,7,9,11,13,15,17-heptamethyl-1-phenylmethoxyicosoxy)-5,7,9,11,13,15,17-heptamethylicosoxy]methylbenzene?
The canonical SMILES for [20-bromo-1-(20-bromo-5,7,9,11,13,15,17-heptamethyl-1-phenylmethoxyicosoxy)-5,7,9,11,13,15,17-heptamethylicosoxy]methylbenzene is CC(CCCBr)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CCCC(OCc1ccccc1)OC(CCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CCCBr)OCc1ccccc1.
What is the InChIKey of [20-bromo-1-(20-bromo-5,7,9,11,13,15,17-heptamethyl-1-phenylmethoxyicosoxy)-5,7,9,11,13,15,17-heptamethylicosoxy]methylbenzene?
The InChIKey is PVYCZJHEEBBQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H120Br2O3/c1-51(37-55(5)41-59(9)45-63(13)47-61(11)43-57(7)39-53(3)27-23-35-69)25-21-33-67(71-49-65-29-17-15-18-30-65)73-68(72-50-66-31-19-16-20-32-66)34-22-26-52(2)38-56(6)42-60(10)46-64(14)48-62(12)44-58(8)40-54(4)28-24-36-70/h15-20,29-32,51-64,67-68H,21-28,33-50H2,1-14H3.
What are the key properties of [20-bromo-1-(20-bromo-5,7,9,11,13,15,17-heptamethyl-1-phenylmethoxyicosoxy)-5,7,9,11,13,15,17-heptamethylicosoxy]methylbenzene?
[20-bromo-1-(20-bromo-5,7,9,11,13,15,17-heptamethyl-1-phenylmethoxyicosoxy)-5,7,9,11,13,15,17-heptamethylicosoxy]methylbenzene has a molecular weight of 1145.51 g/mol, XLogP of 22.37, 46 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [20-bromo-1-(20-bromo-5,7,9,11,13,15,17-heptamethyl-1-phenylmethoxyicosoxy)-5,7,9,11,13,15,17-heptamethylicosoxy]methylbenzene is sourced from PubChem (CID 176549085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).