pentakis(1,3-bis(2,2-dimethylpropyl)-5-methyl-2-[(2-methylpropan-2-yl)oxy]benzene);propane

C120H220O5 — CID 162289377

IUPACpentakis(1,3-bis(2,2-dimethylpropyl)-5-methyl-2-[(2-methylpropan-2-yl)oxy]benzene);propane
SMILESCCC.CCC.CCC.CCC.CCC.Cc1cc(CC(C)(C)C)c(OC(C)(C)C)c(CC(C)(C)C)c1.Cc1cc(CC(C)(C)C)c(OC(C)(C)C)c(CC(C)(C)C)c1.Cc1cc(CC(C)(C)C)c(OC(C)(C)C)c(CC(C)(C)C)c1.Cc1cc(CC(C)(C)C)c(OC(C)(C)C)c(CC(C)(C)C)c1.Cc1cc(CC(C)(C)C)c(OC(C)(C)C)c(CC(C)(C)C)c1
InChIInChI=1S/5C21H36O.5C3H8/c5*1-15-11-16(13-19(2,3)4)18(22-21(8,9)10)17(12-15)14-20(5,6)7;5*1-3-2/h5*11-12H,13-14H2,1-10H3;5*3H2,1-2H3
InChIKeyUMGHFTYQPOAEDG-UHFFFAOYSA-N
MW1743.07 g/mol
LogP38.83
Rot. Bonds15

About pentakis(1,3-bis(2,2-dimethylpropyl)-5-methyl-2-[(2-methylpropan-2-yl)oxy]benzene);propane

pentakis(1,3-bis(2,2-dimethylpropyl)-5-methyl-2-[(2-methylpropan-2-yl)oxy]benzene);propane (PubChem CID 162289377) has the molecular formula C120H220O5 and a molecular weight of 1743.07 g/mol. Its IUPAC name is pentakis(1,3-bis(2,2-dimethylpropyl)-5-methyl-2-[(2-methylpropan-2-yl)oxy]benzene);propane.

Molecular Properties

Compound Namepentakis(1,3-bis(2,2-dimethylpropyl)-5-methyl-2-[(2-methylpropan-2-yl)oxy]benzene);propane
PubChem CID162289377
Molecular FormulaC120H220O5
Molecular Weight1743.07 g/mol
Exact Mass1741.70
IUPAC Namepentakis(1,3-bis(2,2-dimethylpropyl)-5-methyl-2-[(2-methylpropan-2-yl)oxy]benzene);propane
SMILESCCC.CCC.CCC.CCC.CCC.Cc1cc(CC(C)(C)C)c(OC(C)(C)C)c(CC(C)(C)C)c1.Cc1cc(CC(C)(C)C)c(OC(C)(C)C)c(CC(C)(C)C)c1.Cc1cc(CC(C)(C)C)c(OC(C)(C)C)c(CC(C)(C)C)c1.Cc1cc(CC(C)(C)C)c(OC(C)(C)C)c(CC(C)(C)C)c1.Cc1cc(CC(C)(C)C)c(OC(C)(C)C)c(CC(C)(C)C)c1
InChIInChI=1S/5C21H36O.5C3H8/c5*1-15-11-16(13-19(2,3)4)18(22-21(8,9)10)17(12-15)14-20(5,6)7;5*1-3-2/h5*11-12H,13-14H2,1-10H3;5*3H2,1-2H3
InChIKeyUMGHFTYQPOAEDG-UHFFFAOYSA-N
XLogP38.83
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001743.07
LogP ≤ 538.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of pentakis(1,3-bis(2,2-dimethylpropyl)-5-methyl-2-[(2-methylpropan-2-yl)oxy]benzene);propane?
The IUPAC name of pentakis(1,3-bis(2,2-dimethylpropyl)-5-methyl-2-[(2-methylpropan-2-yl)oxy]benzene);propane (CID 162289377) is pentakis(1,3-bis(2,2-dimethylpropyl)-5-methyl-2-[(2-methylpropan-2-yl)oxy]benzene);propane.
What is the SMILES notation for pentakis(1,3-bis(2,2-dimethylpropyl)-5-methyl-2-[(2-methylpropan-2-yl)oxy]benzene);propane?
The canonical SMILES for pentakis(1,3-bis(2,2-dimethylpropyl)-5-methyl-2-[(2-methylpropan-2-yl)oxy]benzene);propane is CCC.CCC.CCC.CCC.CCC.Cc1cc(CC(C)(C)C)c(OC(C)(C)C)c(CC(C)(C)C)c1.Cc1cc(CC(C)(C)C)c(OC(C)(C)C)c(CC(C)(C)C)c1.Cc1cc(CC(C)(C)C)c(OC(C)(C)C)c(CC(C)(C)C)c1.Cc1cc(CC(C)(C)C)c(OC(C)(C)C)c(CC(C)(C)C)c1.Cc1cc(CC(C)(C)C)c(OC(C)(C)C)c(CC(C)(C)C)c1.
What is the InChIKey of pentakis(1,3-bis(2,2-dimethylpropyl)-5-methyl-2-[(2-methylpropan-2-yl)oxy]benzene);propane?
The InChIKey is UMGHFTYQPOAEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/5C21H36O.5C3H8/c5*1-15-11-16(13-19(2,3)4)18(22-21(8,9)10)17(12-15)14-20(5,6)7;5*1-3-2/h5*11-12H,13-14H2,1-10H3;5*3H2,1-2H3.
What are the key properties of pentakis(1,3-bis(2,2-dimethylpropyl)-5-methyl-2-[(2-methylpropan-2-yl)oxy]benzene);propane?
pentakis(1,3-bis(2,2-dimethylpropyl)-5-methyl-2-[(2-methylpropan-2-yl)oxy]benzene);propane has a molecular weight of 1743.07 g/mol, XLogP of 38.83, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(1,3-bis(2,2-dimethylpropyl)-5-methyl-2-[(2-methylpropan-2-yl)oxy]benzene);propane is sourced from PubChem (CID 162289377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).