1,2-ditert-butyl-3-(3,4-ditert-butylphenoxy)benzene

C28H42O — CID 164732315

IUPAC1,2-ditert-butyl-3-(3,4-ditert-butylphenoxy)benzene
SMILESCC(C)(C)c1ccc(Oc2cccc(C(C)(C)C)c2C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C28H42O/c1-25(2,3)20-17-16-19(18-22(20)27(7,8)9)29-23-15-13-14-21(26(4,5)6)24(23)28(10,11)12/h13-18H,1-12H3
InChIKeyNTYUKHYEPDARSO-UHFFFAOYSA-N
MW394.64 g/mol
LogP8.67
Rot. Bonds2

About 1,2-ditert-butyl-3-(3,4-ditert-butylphenoxy)benzene

1,2-ditert-butyl-3-(3,4-ditert-butylphenoxy)benzene (PubChem CID 164732315) has the molecular formula C28H42O and a molecular weight of 394.64 g/mol. Its IUPAC name is 1,2-ditert-butyl-3-(3,4-ditert-butylphenoxy)benzene.

Molecular Properties

Compound Name1,2-ditert-butyl-3-(3,4-ditert-butylphenoxy)benzene
PubChem CID164732315
Molecular FormulaC28H42O
Molecular Weight394.64 g/mol
Exact Mass394.32
IUPAC Name1,2-ditert-butyl-3-(3,4-ditert-butylphenoxy)benzene
SMILESCC(C)(C)c1ccc(Oc2cccc(C(C)(C)C)c2C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C28H42O/c1-25(2,3)20-17-16-19(18-22(20)27(7,8)9)29-23-15-13-14-21(26(4,5)6)24(23)28(10,11)12/h13-18H,1-12H3
InChIKeyNTYUKHYEPDARSO-UHFFFAOYSA-N
XLogP8.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.64
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butyl-3-(3,4-ditert-butylphenoxy)benzene?
The IUPAC name of 1,2-ditert-butyl-3-(3,4-ditert-butylphenoxy)benzene (CID 164732315) is 1,2-ditert-butyl-3-(3,4-ditert-butylphenoxy)benzene.
What is the SMILES notation for 1,2-ditert-butyl-3-(3,4-ditert-butylphenoxy)benzene?
The canonical SMILES for 1,2-ditert-butyl-3-(3,4-ditert-butylphenoxy)benzene is CC(C)(C)c1ccc(Oc2cccc(C(C)(C)C)c2C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 1,2-ditert-butyl-3-(3,4-ditert-butylphenoxy)benzene?
The InChIKey is NTYUKHYEPDARSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O/c1-25(2,3)20-17-16-19(18-22(20)27(7,8)9)29-23-15-13-14-21(26(4,5)6)24(23)28(10,11)12/h13-18H,1-12H3.
What are the key properties of 1,2-ditert-butyl-3-(3,4-ditert-butylphenoxy)benzene?
1,2-ditert-butyl-3-(3,4-ditert-butylphenoxy)benzene has a molecular weight of 394.64 g/mol, XLogP of 8.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butyl-3-(3,4-ditert-butylphenoxy)benzene is sourced from PubChem (CID 164732315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).