2,4-bis[bis(4-tert-butylphenyl)-methoxymethyl]-3-methyl-1,5-di(propan-2-yl)benzene

C57H76O2 — CID 134882297

IUPAC2,4-bis[bis(4-tert-butylphenyl)-methoxymethyl]-3-methyl-1,5-di(propan-2-yl)benzene
SMILESCOC(c1ccc(C(C)(C)C)cc1)(c1ccc(C(C)(C)C)cc1)c1c(C(C)C)cc(C(C)C)c(C(OC)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C57H76O2/c1-37(2)48-36-49(38(3)4)51(57(59-19,46-32-24-42(25-33-46)54(12,13)14)47-34-26-43(27-35-47)55(15,16)17)39(5)50(48)56(58-18,44-28-20-40(21-29-44)52(6,7)8)45-30-22-41(23-31-45)53(9,10)11/h20-38H,1-19H3
InChIKeyVQZSIGMSEFHFTL-UHFFFAOYSA-N
MW793.23 g/mol
LogP15.31
Rot. Bonds10

About 2,4-bis[bis(4-tert-butylphenyl)-methoxymethyl]-3-methyl-1,5-di(propan-2-yl)benzene

2,4-bis[bis(4-tert-butylphenyl)-methoxymethyl]-3-methyl-1,5-di(propan-2-yl)benzene (PubChem CID 134882297) has the molecular formula C57H76O2 and a molecular weight of 793.23 g/mol. Its IUPAC name is 2,4-bis[bis(4-tert-butylphenyl)-methoxymethyl]-3-methyl-1,5-di(propan-2-yl)benzene.

Molecular Properties

Compound Name2,4-bis[bis(4-tert-butylphenyl)-methoxymethyl]-3-methyl-1,5-di(propan-2-yl)benzene
PubChem CID134882297
Molecular FormulaC57H76O2
Molecular Weight793.23 g/mol
Exact Mass792.58
IUPAC Name2,4-bis[bis(4-tert-butylphenyl)-methoxymethyl]-3-methyl-1,5-di(propan-2-yl)benzene
SMILESCOC(c1ccc(C(C)(C)C)cc1)(c1ccc(C(C)(C)C)cc1)c1c(C(C)C)cc(C(C)C)c(C(OC)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C57H76O2/c1-37(2)48-36-49(38(3)4)51(57(59-19,46-32-24-42(25-33-46)54(12,13)14)47-34-26-43(27-35-47)55(15,16)17)39(5)50(48)56(58-18,44-28-20-40(21-29-44)52(6,7)8)45-30-22-41(23-31-45)53(9,10)11/h20-38H,1-19H3
InChIKeyVQZSIGMSEFHFTL-UHFFFAOYSA-N
XLogP15.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.23
LogP ≤ 515.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[bis(4-tert-butylphenyl)-methoxymethyl]-3-methyl-1,5-di(propan-2-yl)benzene?
The IUPAC name of 2,4-bis[bis(4-tert-butylphenyl)-methoxymethyl]-3-methyl-1,5-di(propan-2-yl)benzene (CID 134882297) is 2,4-bis[bis(4-tert-butylphenyl)-methoxymethyl]-3-methyl-1,5-di(propan-2-yl)benzene.
What is the SMILES notation for 2,4-bis[bis(4-tert-butylphenyl)-methoxymethyl]-3-methyl-1,5-di(propan-2-yl)benzene?
The canonical SMILES for 2,4-bis[bis(4-tert-butylphenyl)-methoxymethyl]-3-methyl-1,5-di(propan-2-yl)benzene is COC(c1ccc(C(C)(C)C)cc1)(c1ccc(C(C)(C)C)cc1)c1c(C(C)C)cc(C(C)C)c(C(OC)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c1C.
What is the InChIKey of 2,4-bis[bis(4-tert-butylphenyl)-methoxymethyl]-3-methyl-1,5-di(propan-2-yl)benzene?
The InChIKey is VQZSIGMSEFHFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H76O2/c1-37(2)48-36-49(38(3)4)51(57(59-19,46-32-24-42(25-33-46)54(12,13)14)47-34-26-43(27-35-47)55(15,16)17)39(5)50(48)56(58-18,44-28-20-40(21-29-44)52(6,7)8)45-30-22-41(23-31-45)53(9,10)11/h20-38H,1-19H3.
What are the key properties of 2,4-bis[bis(4-tert-butylphenyl)-methoxymethyl]-3-methyl-1,5-di(propan-2-yl)benzene?
2,4-bis[bis(4-tert-butylphenyl)-methoxymethyl]-3-methyl-1,5-di(propan-2-yl)benzene has a molecular weight of 793.23 g/mol, XLogP of 15.31, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[bis(4-tert-butylphenyl)-methoxymethyl]-3-methyl-1,5-di(propan-2-yl)benzene is sourced from PubChem (CID 134882297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).