2-[bis(4-hydroxyphenyl)methyl]-4-[3-[3-[bis(4-hydroxyphenyl)methyl]-4-hydroxy-5-propan-2-ylphenyl]-1-adamantyl]-6-propan-2-ylphenol

C54H56O6 — CID 69254949

IUPAC2-[bis(4-hydroxyphenyl)methyl]-4-[3-[3-[bis(4-hydroxyphenyl)methyl]-4-hydroxy-5-propan-2-ylphenyl]-1-adamantyl]-6-propan-2-ylphenol
SMILESCC(C)c1cc(C23CC4CC(C2)CC(c2cc(C(C)C)c(O)c(C(c5ccc(O)cc5)c5ccc(O)cc5)c2)(C4)C3)cc(C(c2ccc(O)cc2)c2ccc(O)cc2)c1O
InChIInChI=1S/C54H56O6/c1-31(2)45-22-39(24-47(51(45)59)49(35-5-13-41(55)14-6-35)36-7-15-42(56)16-8-36)53-26-33-21-34(27-53)29-54(28-33,30-53)40-23-46(32(3)4)52(60)48(25-40)50(37-9-17-43(57)18-10-37)38-11-19-44(58)20-12-38/h5-20,22-25,31-34,49-50,55-60H,21,26-30H2,1-4H3
InChIKeyLJBUKVGHBBZQIK-UHFFFAOYSA-N
MW801.04 g/mol
LogP12.32
Rot. Bonds10

About 2-[bis(4-hydroxyphenyl)methyl]-4-[3-[3-[bis(4-hydroxyphenyl)methyl]-4-hydroxy-5-propan-2-ylphenyl]-1-adamantyl]-6-propan-2-ylphenol

2-[bis(4-hydroxyphenyl)methyl]-4-[3-[3-[bis(4-hydroxyphenyl)methyl]-4-hydroxy-5-propan-2-ylphenyl]-1-adamantyl]-6-propan-2-ylphenol (PubChem CID 69254949) has the molecular formula C54H56O6 and a molecular weight of 801.04 g/mol. Its IUPAC name is 2-[bis(4-hydroxyphenyl)methyl]-4-[3-[3-[bis(4-hydroxyphenyl)methyl]-4-hydroxy-5-propan-2-ylphenyl]-1-adamantyl]-6-propan-2-ylphenol.

Molecular Properties

Compound Name2-[bis(4-hydroxyphenyl)methyl]-4-[3-[3-[bis(4-hydroxyphenyl)methyl]-4-hydroxy-5-propan-2-ylphenyl]-1-adamantyl]-6-propan-2-ylphenol
PubChem CID69254949
Molecular FormulaC54H56O6
Molecular Weight801.04 g/mol
Exact Mass800.41
IUPAC Name2-[bis(4-hydroxyphenyl)methyl]-4-[3-[3-[bis(4-hydroxyphenyl)methyl]-4-hydroxy-5-propan-2-ylphenyl]-1-adamantyl]-6-propan-2-ylphenol
SMILESCC(C)c1cc(C23CC4CC(C2)CC(c2cc(C(C)C)c(O)c(C(c5ccc(O)cc5)c5ccc(O)cc5)c2)(C4)C3)cc(C(c2ccc(O)cc2)c2ccc(O)cc2)c1O
InChIInChI=1S/C54H56O6/c1-31(2)45-22-39(24-47(51(45)59)49(35-5-13-41(55)14-6-35)36-7-15-42(56)16-8-36)53-26-33-21-34(27-53)29-54(28-33,30-53)40-23-46(32(3)4)52(60)48(25-40)50(37-9-17-43(57)18-10-37)38-11-19-44(58)20-12-38/h5-20,22-25,31-34,49-50,55-60H,21,26-30H2,1-4H3
InChIKeyLJBUKVGHBBZQIK-UHFFFAOYSA-N
XLogP12.32
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.04
LogP ≤ 512.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Magnolol
CID 72300
Bisphenol B
CID 66166
Honokiol
CID 72303
2,2'-Methylenebis(4-ethyl-6-tert-butylphenol)
CID 6928
2,2'-Methylenebis(4-methyl-6-tert-butylphenol)
CID 8398
Bisphenol C
CID 6620
4,4'-Butylidenebis(3-methyl-6-tert-butylphenol)
CID 6815
1,1-Bis(4-hydroxyphenyl)cyclohexane
CID 232446
2,4-Di-tert-pentylphenol
CID 8455
4,4'-Isopropylidenedi-2,6-xylol
CID 79717
4,4'-Methylenebis(2,6-di-tert-butylphenol)
CID 8372
4-methyl-2,4-bis(4-hydroxyphenyl)pent-1-ene
CID 83494

Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-hydroxyphenyl)methyl]-4-[3-[3-[bis(4-hydroxyphenyl)methyl]-4-hydroxy-5-propan-2-ylphenyl]-1-adamantyl]-6-propan-2-ylphenol?
The IUPAC name of 2-[bis(4-hydroxyphenyl)methyl]-4-[3-[3-[bis(4-hydroxyphenyl)methyl]-4-hydroxy-5-propan-2-ylphenyl]-1-adamantyl]-6-propan-2-ylphenol (CID 69254949) is 2-[bis(4-hydroxyphenyl)methyl]-4-[3-[3-[bis(4-hydroxyphenyl)methyl]-4-hydroxy-5-propan-2-ylphenyl]-1-adamantyl]-6-propan-2-ylphenol.
What is the SMILES notation for 2-[bis(4-hydroxyphenyl)methyl]-4-[3-[3-[bis(4-hydroxyphenyl)methyl]-4-hydroxy-5-propan-2-ylphenyl]-1-adamantyl]-6-propan-2-ylphenol?
The canonical SMILES for 2-[bis(4-hydroxyphenyl)methyl]-4-[3-[3-[bis(4-hydroxyphenyl)methyl]-4-hydroxy-5-propan-2-ylphenyl]-1-adamantyl]-6-propan-2-ylphenol is CC(C)c1cc(C23CC4CC(C2)CC(c2cc(C(C)C)c(O)c(C(c5ccc(O)cc5)c5ccc(O)cc5)c2)(C4)C3)cc(C(c2ccc(O)cc2)c2ccc(O)cc2)c1O.
What is the InChIKey of 2-[bis(4-hydroxyphenyl)methyl]-4-[3-[3-[bis(4-hydroxyphenyl)methyl]-4-hydroxy-5-propan-2-ylphenyl]-1-adamantyl]-6-propan-2-ylphenol?
The InChIKey is LJBUKVGHBBZQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56O6/c1-31(2)45-22-39(24-47(51(45)59)49(35-5-13-41(55)14-6-35)36-7-15-42(56)16-8-36)53-26-33-21-34(27-53)29-54(28-33,30-53)40-23-46(32(3)4)52(60)48(25-40)50(37-9-17-43(57)18-10-37)38-11-19-44(58)20-12-38/h5-20,22-25,31-34,49-50,55-60H,21,26-30H2,1-4H3.
What are the key properties of 2-[bis(4-hydroxyphenyl)methyl]-4-[3-[3-[bis(4-hydroxyphenyl)methyl]-4-hydroxy-5-propan-2-ylphenyl]-1-adamantyl]-6-propan-2-ylphenol?
2-[bis(4-hydroxyphenyl)methyl]-4-[3-[3-[bis(4-hydroxyphenyl)methyl]-4-hydroxy-5-propan-2-ylphenyl]-1-adamantyl]-6-propan-2-ylphenol has a molecular weight of 801.04 g/mol, XLogP of 12.32, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-hydroxyphenyl)methyl]-4-[3-[3-[bis(4-hydroxyphenyl)methyl]-4-hydroxy-5-propan-2-ylphenyl]-1-adamantyl]-6-propan-2-ylphenol is sourced from PubChem (CID 69254949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).