tris(3,4-ditert-butylphenyl)methanol

C43H64O — CID 155667847

IUPACtris(3,4-ditert-butylphenyl)methanol
SMILESCC(C)(C)c1ccc(C(O)(c2ccc(C(C)(C)C)c(C(C)(C)C)c2)c2ccc(C(C)(C)C)c(C(C)(C)C)c2)cc1C(C)(C)C
InChIInChI=1S/C43H64O/c1-37(2,3)31-22-19-28(25-34(31)40(10,11)12)43(44,29-20-23-32(38(4,5)6)35(26-29)41(13,14)15)30-21-24-33(39(7,8)9)36(27-30)42(16,17)18/h19-27,44H,1-18H3
InChIKeyDKOUDBVHOBNACY-UHFFFAOYSA-N
MW596.98 g/mol
LogP11.76
Rot. Bonds3

About tris(3,4-ditert-butylphenyl)methanol

tris(3,4-ditert-butylphenyl)methanol (PubChem CID 155667847) has the molecular formula C43H64O and a molecular weight of 596.98 g/mol. Its IUPAC name is tris(3,4-ditert-butylphenyl)methanol.

Molecular Properties

Compound Nametris(3,4-ditert-butylphenyl)methanol
PubChem CID155667847
Molecular FormulaC43H64O
Molecular Weight596.98 g/mol
Exact Mass596.50
IUPAC Nametris(3,4-ditert-butylphenyl)methanol
SMILESCC(C)(C)c1ccc(C(O)(c2ccc(C(C)(C)C)c(C(C)(C)C)c2)c2ccc(C(C)(C)C)c(C(C)(C)C)c2)cc1C(C)(C)C
InChIInChI=1S/C43H64O/c1-37(2,3)31-22-19-28(25-34(31)40(10,11)12)43(44,29-20-23-32(38(4,5)6)35(26-29)41(13,14)15)30-21-24-33(39(7,8)9)36(27-30)42(16,17)18/h19-27,44H,1-18H3
InChIKeyDKOUDBVHOBNACY-UHFFFAOYSA-N
XLogP11.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.98
LogP ≤ 511.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 tris(3,4-ditert-butylphenyl)methanol?
The IUPAC name of tris(3,4-ditert-butylphenyl)methanol (CID 155667847) is tris(3,4-ditert-butylphenyl)methanol.
What is the SMILES notation for tris(3,4-ditert-butylphenyl)methanol?
The canonical SMILES for tris(3,4-ditert-butylphenyl)methanol is CC(C)(C)c1ccc(C(O)(c2ccc(C(C)(C)C)c(C(C)(C)C)c2)c2ccc(C(C)(C)C)c(C(C)(C)C)c2)cc1C(C)(C)C.
What is the InChIKey of tris(3,4-ditert-butylphenyl)methanol?
The InChIKey is DKOUDBVHOBNACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H64O/c1-37(2,3)31-22-19-28(25-34(31)40(10,11)12)43(44,29-20-23-32(38(4,5)6)35(26-29)41(13,14)15)30-21-24-33(39(7,8)9)36(27-30)42(16,17)18/h19-27,44H,1-18H3.
What are the key properties of tris(3,4-ditert-butylphenyl)methanol?
tris(3,4-ditert-butylphenyl)methanol has a molecular weight of 596.98 g/mol, XLogP of 11.76, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3,4-ditert-butylphenyl)methanol is sourced from PubChem (CID 155667847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).