4-(3,5-dimethyl-1-adamantyl)-2-[5-(3,5-dimethyl-1-adamantyl)-2-hydroxyphenyl]phenol

C36H46O2 — CID 67507205

IUPAC4-(3,5-dimethyl-1-adamantyl)-2-[5-(3,5-dimethyl-1-adamantyl)-2-hydroxyphenyl]phenol
SMILESCC12CC3CC(C)(C1)CC(c1ccc(O)c(-c4cc(C56CC7CC(C)(CC(C)(C7)C5)C6)ccc4O)c1)(C3)C2
InChIInChI=1S/C36H46O2/c1-31-11-23-12-32(2,17-31)20-35(15-23,19-31)25-5-7-29(37)27(9-25)28-10-26(6-8-30(28)38)36-16-24-13-33(3,21-36)18-34(4,14-24)22-36/h5-10,23-24,37-38H,11-22H2,1-4H3
InChIKeySKJAPGIKZAUFIY-UHFFFAOYSA-N
MW510.76 g/mol
LogP9.26
Rot. Bonds3

About 4-(3,5-dimethyl-1-adamantyl)-2-[5-(3,5-dimethyl-1-adamantyl)-2-hydroxyphenyl]phenol

4-(3,5-dimethyl-1-adamantyl)-2-[5-(3,5-dimethyl-1-adamantyl)-2-hydroxyphenyl]phenol (PubChem CID 67507205) has the molecular formula C36H46O2 and a molecular weight of 510.76 g/mol. Its IUPAC name is 4-(3,5-dimethyl-1-adamantyl)-2-[5-(3,5-dimethyl-1-adamantyl)-2-hydroxyphenyl]phenol.

Molecular Properties

Compound Name4-(3,5-dimethyl-1-adamantyl)-2-[5-(3,5-dimethyl-1-adamantyl)-2-hydroxyphenyl]phenol
PubChem CID67507205
Molecular FormulaC36H46O2
Molecular Weight510.76 g/mol
Exact Mass510.35
IUPAC Name4-(3,5-dimethyl-1-adamantyl)-2-[5-(3,5-dimethyl-1-adamantyl)-2-hydroxyphenyl]phenol
SMILESCC12CC3CC(C)(C1)CC(c1ccc(O)c(-c4cc(C56CC7CC(C)(CC(C)(C7)C5)C6)ccc4O)c1)(C3)C2
InChIInChI=1S/C36H46O2/c1-31-11-23-12-32(2,17-31)20-35(15-23,19-31)25-5-7-29(37)27(9-25)28-10-26(6-8-30(28)38)36-16-24-13-33(3,21-36)18-34(4,14-24)22-36/h5-10,23-24,37-38H,11-22H2,1-4H3
InChIKeySKJAPGIKZAUFIY-UHFFFAOYSA-N
XLogP9.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.76
LogP ≤ 59.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-1-adamantyl)-2-[5-(3,5-dimethyl-1-adamantyl)-2-hydroxyphenyl]phenol?
The IUPAC name of 4-(3,5-dimethyl-1-adamantyl)-2-[5-(3,5-dimethyl-1-adamantyl)-2-hydroxyphenyl]phenol (CID 67507205) is 4-(3,5-dimethyl-1-adamantyl)-2-[5-(3,5-dimethyl-1-adamantyl)-2-hydroxyphenyl]phenol.
What is the SMILES notation for 4-(3,5-dimethyl-1-adamantyl)-2-[5-(3,5-dimethyl-1-adamantyl)-2-hydroxyphenyl]phenol?
The canonical SMILES for 4-(3,5-dimethyl-1-adamantyl)-2-[5-(3,5-dimethyl-1-adamantyl)-2-hydroxyphenyl]phenol is CC12CC3CC(C)(C1)CC(c1ccc(O)c(-c4cc(C56CC7CC(C)(CC(C)(C7)C5)C6)ccc4O)c1)(C3)C2.
What is the InChIKey of 4-(3,5-dimethyl-1-adamantyl)-2-[5-(3,5-dimethyl-1-adamantyl)-2-hydroxyphenyl]phenol?
The InChIKey is SKJAPGIKZAUFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O2/c1-31-11-23-12-32(2,17-31)20-35(15-23,19-31)25-5-7-29(37)27(9-25)28-10-26(6-8-30(28)38)36-16-24-13-33(3,21-36)18-34(4,14-24)22-36/h5-10,23-24,37-38H,11-22H2,1-4H3.
What are the key properties of 4-(3,5-dimethyl-1-adamantyl)-2-[5-(3,5-dimethyl-1-adamantyl)-2-hydroxyphenyl]phenol?
4-(3,5-dimethyl-1-adamantyl)-2-[5-(3,5-dimethyl-1-adamantyl)-2-hydroxyphenyl]phenol has a molecular weight of 510.76 g/mol, XLogP of 9.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-1-adamantyl)-2-[5-(3,5-dimethyl-1-adamantyl)-2-hydroxyphenyl]phenol is sourced from PubChem (CID 67507205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).