2-[bis(4-hydroxyphenyl)methyl]-4-[3-[3-[bis(4-hydroxyphenyl)methyl]-4-hydroxyphenyl]-1-adamantyl]phenol

C48H44O6 — CID 69255568

IUPAC2-[bis(4-hydroxyphenyl)methyl]-4-[3-[3-[bis(4-hydroxyphenyl)methyl]-4-hydroxyphenyl]-1-adamantyl]phenol
SMILESOc1ccc(C(c2ccc(O)cc2)c2cc(C34CC5CC(C3)CC(c3ccc(O)c(C(c6ccc(O)cc6)c6ccc(O)cc6)c3)(C5)C4)ccc2O)cc1
InChIInChI=1S/C48H44O6/c49-37-11-1-31(2-12-37)45(32-3-13-38(50)14-4-32)41-22-35(9-19-43(41)53)47-24-29-21-30(25-47)27-48(26-29,28-47)36-10-20-44(54)42(23-36)46(33-5-15-39(51)16-6-33)34-7-17-40(52)18-8-34/h1-20,22-23,29-30,45-46,49-54H,21,24-28H2
InChIKeyRSBYVAJVBFXIAE-UHFFFAOYSA-N
MW716.87 g/mol
LogP10.07
Rot. Bonds8

About 2-[bis(4-hydroxyphenyl)methyl]-4-[3-[3-[bis(4-hydroxyphenyl)methyl]-4-hydroxyphenyl]-1-adamantyl]phenol

2-[bis(4-hydroxyphenyl)methyl]-4-[3-[3-[bis(4-hydroxyphenyl)methyl]-4-hydroxyphenyl]-1-adamantyl]phenol (PubChem CID 69255568) has the molecular formula C48H44O6 and a molecular weight of 716.87 g/mol. Its IUPAC name is 2-[bis(4-hydroxyphenyl)methyl]-4-[3-[3-[bis(4-hydroxyphenyl)methyl]-4-hydroxyphenyl]-1-adamantyl]phenol.

Molecular Properties

Compound Name2-[bis(4-hydroxyphenyl)methyl]-4-[3-[3-[bis(4-hydroxyphenyl)methyl]-4-hydroxyphenyl]-1-adamantyl]phenol
PubChem CID69255568
Molecular FormulaC48H44O6
Molecular Weight716.87 g/mol
Exact Mass716.31
IUPAC Name2-[bis(4-hydroxyphenyl)methyl]-4-[3-[3-[bis(4-hydroxyphenyl)methyl]-4-hydroxyphenyl]-1-adamantyl]phenol
SMILESOc1ccc(C(c2ccc(O)cc2)c2cc(C34CC5CC(C3)CC(c3ccc(O)c(C(c6ccc(O)cc6)c6ccc(O)cc6)c3)(C5)C4)ccc2O)cc1
InChIInChI=1S/C48H44O6/c49-37-11-1-31(2-12-37)45(32-3-13-38(50)14-4-32)41-22-35(9-19-43(41)53)47-24-29-21-30(25-47)27-48(26-29,28-47)36-10-20-44(54)42(23-36)46(33-5-15-39(51)16-6-33)34-7-17-40(52)18-8-34/h1-20,22-23,29-30,45-46,49-54H,21,24-28H2
InChIKeyRSBYVAJVBFXIAE-UHFFFAOYSA-N
XLogP10.07
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.87
LogP ≤ 510.07
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

4-[[5-[3-[3-[bis(4-hydroxy-3-methylphenyl)methyl]-4-hydroxyphenyl]-1-adamantyl]-2-hydroxyphenyl]-(4-hydroxy-3-methylphenyl)methyl]-2-methylphenol
CID 90703009
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
5-[3-(3,5-dihydroxyphenyl)-1-adamantyl]benzene-1,3-diol
CID 141391638
4-[3-(4-hydroxyphenyl)-1-adamantyl]phenol;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium
CID 139195042
4-(1-adamantyl)-2-aminophenol
CID 66922251
1,3-bis(3-bromophenyl)adamantane
CID 13449972
4-[3,5,7-tris(3,4-dihydroxyphenyl)-1-adamantyl]benzene-1,2-diol
CID 68775756
2-[3-[4-[3-(2,5-dihydroxyphenyl)-1-adamantyl]-2,5-dihydroxyphenyl]-1-adamantyl]-5-methylbenzene-1,4-diol
CID 123317851
1,3-bis[3-[bis(2,4,5-trimethylphenyl)methyl]-4,5-dimethylphenyl]adamantane
CID 58085549
2-[[4-[4-[bis[2-hydroxy-5-(4-hydroxyphenyl)phenyl]methyl]phenyl]phenyl]-[3-(4-hydroxyphenyl)phenyl]methyl]-4-(4-hydroxyphenyl)phenol
CID 126693552
1-[3,5-bis(ethenyl)phenyl]-3-[4-[3-[3,5-bis(ethenyl)phenyl]-1-adamantyl]phenyl]adamantane
CID 91277770
2-[(4-cyclohexylphenyl)-[2-hydroxy-5-(4-hydroxyphenyl)phenyl]methyl]-4-(4-hydroxyphenyl)phenol;ethane
CID 165040485

Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-hydroxyphenyl)methyl]-4-[3-[3-[bis(4-hydroxyphenyl)methyl]-4-hydroxyphenyl]-1-adamantyl]phenol?
The IUPAC name of 2-[bis(4-hydroxyphenyl)methyl]-4-[3-[3-[bis(4-hydroxyphenyl)methyl]-4-hydroxyphenyl]-1-adamantyl]phenol (CID 69255568) is 2-[bis(4-hydroxyphenyl)methyl]-4-[3-[3-[bis(4-hydroxyphenyl)methyl]-4-hydroxyphenyl]-1-adamantyl]phenol.
What is the SMILES notation for 2-[bis(4-hydroxyphenyl)methyl]-4-[3-[3-[bis(4-hydroxyphenyl)methyl]-4-hydroxyphenyl]-1-adamantyl]phenol?
The canonical SMILES for 2-[bis(4-hydroxyphenyl)methyl]-4-[3-[3-[bis(4-hydroxyphenyl)methyl]-4-hydroxyphenyl]-1-adamantyl]phenol is Oc1ccc(C(c2ccc(O)cc2)c2cc(C34CC5CC(C3)CC(c3ccc(O)c(C(c6ccc(O)cc6)c6ccc(O)cc6)c3)(C5)C4)ccc2O)cc1.
What is the InChIKey of 2-[bis(4-hydroxyphenyl)methyl]-4-[3-[3-[bis(4-hydroxyphenyl)methyl]-4-hydroxyphenyl]-1-adamantyl]phenol?
The InChIKey is RSBYVAJVBFXIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44O6/c49-37-11-1-31(2-12-37)45(32-3-13-38(50)14-4-32)41-22-35(9-19-43(41)53)47-24-29-21-30(25-47)27-48(26-29,28-47)36-10-20-44(54)42(23-36)46(33-5-15-39(51)16-6-33)34-7-17-40(52)18-8-34/h1-20,22-23,29-30,45-46,49-54H,21,24-28H2.
What are the key properties of 2-[bis(4-hydroxyphenyl)methyl]-4-[3-[3-[bis(4-hydroxyphenyl)methyl]-4-hydroxyphenyl]-1-adamantyl]phenol?
2-[bis(4-hydroxyphenyl)methyl]-4-[3-[3-[bis(4-hydroxyphenyl)methyl]-4-hydroxyphenyl]-1-adamantyl]phenol has a molecular weight of 716.87 g/mol, XLogP of 10.07, 8 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-hydroxyphenyl]-1-adamantyl]phenol is sourced from PubChem (CID 69255568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).