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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Related Compounds

2,6-bis(1-adamantyl)-4-methylphenol
CID 4686402
2,6-bis(1-adamantyl)phenol
CID 14169592
1-[4-[4-(3-methyl-5-phenylphenyl)phenyl]naphthalen-1-yl]adamantane
CID 169055147
2,3,6-tris(1-adamantyl)-4-methylphenol
CID 87124838
1-[3-(3-butoxyphenyl)-2-(methoxymethoxy)-5-methylphenyl]adamantane
CID 170320636
2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]-5-tert-butylphenyl]-4-methoxy-2-pyridinyl]-4-tert-butylphenyl]-4-methylphenol;2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]-5-tert-butylphenyl]-2-pyridinyl]-4-tert-butylphenyl]-4-methylphenol;carbanide;hafnium
CID 159174215
2-(1-adamantyl)-4-methyl-6-[(phenylhydrazinylidene)methyl]phenol
CID 169383181
1-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]adamantane
CID 168737597
2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-methyl-2-oxidophenyl]-5-methylphenyl]-2-pyridinyl]-4-methylphenyl]-4-methylphenolate;carbanide;hafnium(4+)
CID 175694416
1-[4-(3-tert-butylphenyl)naphthalen-1-yl]adamantane
CID 168808398
2-(1-adamantyl)-6-[[2-fluoro-6-(2-methoxy-4,6-dimethylphenyl)phenyl]iminomethyl]-4-methylphenol
CID 157374442
2-(1-adamantyl)-6-[2-[4-[2-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]phenyl]sulfanylbutylsulfanyl]phenyl]-4-methylphenol;2-[2-[2,7-ditert-butyl-5-[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanyl-9,9-dimethylxanthen-4-yl]sulfanylphenyl]-6-phenylphenol;2-[2-[2-[2-[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-6-phenylphenol;2-[2-[2-[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanylphenyl]sulfanylphenyl]-6-phenylphenol
CID 159013601

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).