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

C56H74O2 — CID 134882301

IUPAC1,5-bis[bis(4-tert-butylphenyl)-methoxymethyl]-2,4-di(propan-2-yl)benzene
SMILESCOC(c1ccc(C(C)(C)C)cc1)(c1ccc(C(C)(C)C)cc1)c1cc(C(OC)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(C(C)C)cc1C(C)C
InChIInChI=1S/C56H74O2/c1-37(2)47-35-48(38(3)4)50(56(58-18,45-31-23-41(24-32-45)53(11,12)13)46-33-25-42(26-34-46)54(14,15)16)36-49(47)55(57-17,43-27-19-39(20-28-43)51(5,6)7)44-29-21-40(22-30-44)52(8,9)10/h19-38H,1-18H3
InChIKeyQSFCSFDDQSIADF-UHFFFAOYSA-N
MW779.21 g/mol
LogP15.00
Rot. Bonds10

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

1,5-bis[bis(4-tert-butylphenyl)-methoxymethyl]-2,4-di(propan-2-yl)benzene (PubChem CID 134882301) has the molecular formula C56H74O2 and a molecular weight of 779.21 g/mol. Its IUPAC name is 1,5-bis[bis(4-tert-butylphenyl)-methoxymethyl]-2,4-di(propan-2-yl)benzene.

Molecular Properties

Compound Name1,5-bis[bis(4-tert-butylphenyl)-methoxymethyl]-2,4-di(propan-2-yl)benzene
PubChem CID134882301
Molecular FormulaC56H74O2
Molecular Weight779.21 g/mol
Exact Mass778.57
IUPAC Name1,5-bis[bis(4-tert-butylphenyl)-methoxymethyl]-2,4-di(propan-2-yl)benzene
SMILESCOC(c1ccc(C(C)(C)C)cc1)(c1ccc(C(C)(C)C)cc1)c1cc(C(OC)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(C(C)C)cc1C(C)C
InChIInChI=1S/C56H74O2/c1-37(2)47-35-48(38(3)4)50(56(58-18,45-31-23-41(24-32-45)53(11,12)13)46-33-25-42(26-34-46)54(14,15)16)36-49(47)55(57-17,43-27-19-39(20-28-43)51(5,6)7)44-29-21-40(22-30-44)52(8,9)10/h19-38H,1-18H3
InChIKeyQSFCSFDDQSIADF-UHFFFAOYSA-N
XLogP15.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.21
LogP ≤ 515.00
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 1,5-bis[bis(4-tert-butylphenyl)-methoxymethyl]-2,4-di(propan-2-yl)benzene?
The IUPAC name of 1,5-bis[bis(4-tert-butylphenyl)-methoxymethyl]-2,4-di(propan-2-yl)benzene (CID 134882301) is 1,5-bis[bis(4-tert-butylphenyl)-methoxymethyl]-2,4-di(propan-2-yl)benzene.
What is the SMILES notation for 1,5-bis[bis(4-tert-butylphenyl)-methoxymethyl]-2,4-di(propan-2-yl)benzene?
The canonical SMILES for 1,5-bis[bis(4-tert-butylphenyl)-methoxymethyl]-2,4-di(propan-2-yl)benzene is COC(c1ccc(C(C)(C)C)cc1)(c1ccc(C(C)(C)C)cc1)c1cc(C(OC)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(C(C)C)cc1C(C)C.
What is the InChIKey of 1,5-bis[bis(4-tert-butylphenyl)-methoxymethyl]-2,4-di(propan-2-yl)benzene?
The InChIKey is QSFCSFDDQSIADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H74O2/c1-37(2)47-35-48(38(3)4)50(56(58-18,45-31-23-41(24-32-45)53(11,12)13)46-33-25-42(26-34-46)54(14,15)16)36-49(47)55(57-17,43-27-19-39(20-28-43)51(5,6)7)44-29-21-40(22-30-44)52(8,9)10/h19-38H,1-18H3.
What are the key properties of 1,5-bis[bis(4-tert-butylphenyl)-methoxymethyl]-2,4-di(propan-2-yl)benzene?
1,5-bis[bis(4-tert-butylphenyl)-methoxymethyl]-2,4-di(propan-2-yl)benzene has a molecular weight of 779.21 g/mol, XLogP of 15.00, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[bis(4-tert-butylphenyl)-methoxymethyl]-2,4-di(propan-2-yl)benzene is sourced from PubChem (CID 134882301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).