2-(1-adamantyl)-6-[3-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]phenyl]-4-methylphenol

C40H46O2 — CID 102159811

IUPAC2-(1-adamantyl)-6-[3-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]phenyl]-4-methylphenol
SMILESCc1cc(-c2cccc(-c3cc(C)cc(C45CC6CC(CC(C6)C4)C5)c3O)c2)c(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C40H46O2/c1-23-6-33(37(41)35(8-23)39-17-25-10-26(18-39)12-27(11-25)19-39)31-4-3-5-32(16-31)34-7-24(2)9-36(38(34)42)40-20-28-13-29(21-40)15-30(14-28)22-40/h3-9,16,25-30,41-42H,10-15,17-22H2,1-2H3
InChIKeyGERAQSIEULBCPW-UHFFFAOYSA-N
MW558.81 g/mol
LogP9.98
Rot. Bonds4

About 2-(1-adamantyl)-6-[3-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]phenyl]-4-methylphenol

2-(1-adamantyl)-6-[3-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]phenyl]-4-methylphenol (PubChem CID 102159811) has the molecular formula C40H46O2 and a molecular weight of 558.81 g/mol. Its IUPAC name is 2-(1-adamantyl)-6-[3-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]phenyl]-4-methylphenol.

Molecular Properties

Compound Name2-(1-adamantyl)-6-[3-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]phenyl]-4-methylphenol
PubChem CID102159811
Molecular FormulaC40H46O2
Molecular Weight558.81 g/mol
Exact Mass558.35
IUPAC Name2-(1-adamantyl)-6-[3-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]phenyl]-4-methylphenol
SMILESCc1cc(-c2cccc(-c3cc(C)cc(C45CC6CC(CC(C6)C4)C5)c3O)c2)c(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C40H46O2/c1-23-6-33(37(41)35(8-23)39-17-25-10-26(18-39)12-27(11-25)19-39)31-4-3-5-32(16-31)34-7-24(2)9-36(38(34)42)40-20-28-13-29(21-40)15-30(14-28)22-40/h3-9,16,25-30,41-42H,10-15,17-22H2,1-2H3
InChIKeyGERAQSIEULBCPW-UHFFFAOYSA-N
XLogP9.98
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.81
LogP ≤ 59.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-6-[3-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]phenyl]-4-methylphenol?
The IUPAC name of 2-(1-adamantyl)-6-[3-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]phenyl]-4-methylphenol (CID 102159811) is 2-(1-adamantyl)-6-[3-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]phenyl]-4-methylphenol.
What is the SMILES notation for 2-(1-adamantyl)-6-[3-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]phenyl]-4-methylphenol?
The canonical SMILES for 2-(1-adamantyl)-6-[3-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]phenyl]-4-methylphenol is Cc1cc(-c2cccc(-c3cc(C)cc(C45CC6CC(CC(C6)C4)C5)c3O)c2)c(O)c(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 2-(1-adamantyl)-6-[3-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]phenyl]-4-methylphenol?
The InChIKey is GERAQSIEULBCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46O2/c1-23-6-33(37(41)35(8-23)39-17-25-10-26(18-39)12-27(11-25)19-39)31-4-3-5-32(16-31)34-7-24(2)9-36(38(34)42)40-20-28-13-29(21-40)15-30(14-28)22-40/h3-9,16,25-30,41-42H,10-15,17-22H2,1-2H3.
What are the key properties of 2-(1-adamantyl)-6-[3-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]phenyl]-4-methylphenol?
2-(1-adamantyl)-6-[3-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]phenyl]-4-methylphenol has a molecular weight of 558.81 g/mol, XLogP of 9.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-6-[3-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]phenyl]-4-methylphenol is sourced from PubChem (CID 102159811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).