2,4-bis[bis(4-tert-butylphenyl)-methoxymethyl]-1,3,5-trimethylbenzene

C53H68O2 — CID 134882299

IUPAC2,4-bis[bis(4-tert-butylphenyl)-methoxymethyl]-1,3,5-trimethylbenzene
SMILESCOC(c1ccc(C(C)(C)C)cc1)(c1ccc(C(C)(C)C)cc1)c1c(C)cc(C)c(C(OC)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C53H68O2/c1-35-34-36(2)47(53(55-17,44-30-22-40(23-31-44)50(10,11)12)45-32-24-41(25-33-45)51(13,14)15)37(3)46(35)52(54-16,42-26-18-38(19-27-42)48(4,5)6)43-28-20-39(21-29-43)49(7,8)9/h18-34H,1-17H3
InChIKeyKQPBZCVKRBDCLM-UHFFFAOYSA-N
MW737.12 g/mol
LogP13.68
Rot. Bonds8

About 2,4-bis[bis(4-tert-butylphenyl)-methoxymethyl]-1,3,5-trimethylbenzene

2,4-bis[bis(4-tert-butylphenyl)-methoxymethyl]-1,3,5-trimethylbenzene (PubChem CID 134882299) has the molecular formula C53H68O2 and a molecular weight of 737.12 g/mol. Its IUPAC name is 2,4-bis[bis(4-tert-butylphenyl)-methoxymethyl]-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2,4-bis[bis(4-tert-butylphenyl)-methoxymethyl]-1,3,5-trimethylbenzene
PubChem CID134882299
Molecular FormulaC53H68O2
Molecular Weight737.12 g/mol
Exact Mass736.52
IUPAC Name2,4-bis[bis(4-tert-butylphenyl)-methoxymethyl]-1,3,5-trimethylbenzene
SMILESCOC(c1ccc(C(C)(C)C)cc1)(c1ccc(C(C)(C)C)cc1)c1c(C)cc(C)c(C(OC)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C53H68O2/c1-35-34-36(2)47(53(55-17,44-30-22-40(23-31-44)50(10,11)12)45-32-24-41(25-33-45)51(13,14)15)37(3)46(35)52(54-16,42-26-18-38(19-27-42)48(4,5)6)43-28-20-39(21-29-43)49(7,8)9/h18-34H,1-17H3
InChIKeyKQPBZCVKRBDCLM-UHFFFAOYSA-N
XLogP13.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.12
LogP ≤ 513.68
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]-1,3,5-trimethylbenzene?
The IUPAC name of 2,4-bis[bis(4-tert-butylphenyl)-methoxymethyl]-1,3,5-trimethylbenzene (CID 134882299) is 2,4-bis[bis(4-tert-butylphenyl)-methoxymethyl]-1,3,5-trimethylbenzene.
What is the SMILES notation for 2,4-bis[bis(4-tert-butylphenyl)-methoxymethyl]-1,3,5-trimethylbenzene?
The canonical SMILES for 2,4-bis[bis(4-tert-butylphenyl)-methoxymethyl]-1,3,5-trimethylbenzene is COC(c1ccc(C(C)(C)C)cc1)(c1ccc(C(C)(C)C)cc1)c1c(C)cc(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]-1,3,5-trimethylbenzene?
The InChIKey is KQPBZCVKRBDCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H68O2/c1-35-34-36(2)47(53(55-17,44-30-22-40(23-31-44)50(10,11)12)45-32-24-41(25-33-45)51(13,14)15)37(3)46(35)52(54-16,42-26-18-38(19-27-42)48(4,5)6)43-28-20-39(21-29-43)49(7,8)9/h18-34H,1-17H3.
What are the key properties of 2,4-bis[bis(4-tert-butylphenyl)-methoxymethyl]-1,3,5-trimethylbenzene?
2,4-bis[bis(4-tert-butylphenyl)-methoxymethyl]-1,3,5-trimethylbenzene has a molecular weight of 737.12 g/mol, XLogP of 13.68, 8 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]-1,3,5-trimethylbenzene is sourced from PubChem (CID 134882299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).