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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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).