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

C51H66O2 — CID 123143740

IUPAC2-(1-adamantyl)-6-[3-[2-[5-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]pent-4-enyl]phenyl]-2-ethylbutyl]-4-methylphenol
SMILESCCC(Cc1cc(C)cc(C23CC4CC(CC(C4)C2)C3)c1O)C(C)c1ccccc1CCCC=Cc1cc(C)cc(C23CC4CC(CC(C4)C2)C3)c1O
InChIInChI=1S/C51H66O2/c1-5-41(25-44-16-33(3)18-47(49(44)53)51-29-38-22-39(30-51)24-40(23-38)31-51)34(4)45-14-10-9-12-42(45)11-7-6-8-13-43-15-32(2)17-46(48(43)52)50-26-35-19-36(27-50)21-37(20-35)28-50/h8-10,12-18,34-41,52-53H,5-7,11,19-31H2,1-4H3
InChIKeyHMCXVVMVQSEYJW-UHFFFAOYSA-N
MW711.09 g/mol
LogP13.06
Rot. Bonds12

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

2-(1-adamantyl)-6-[3-[2-[5-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]pent-4-enyl]phenyl]-2-ethylbutyl]-4-methylphenol (PubChem CID 123143740) has the molecular formula C51H66O2 and a molecular weight of 711.09 g/mol. Its IUPAC name is 2-(1-adamantyl)-6-[3-[2-[5-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]pent-4-enyl]phenyl]-2-ethylbutyl]-4-methylphenol.

Molecular Properties

Compound Name2-(1-adamantyl)-6-[3-[2-[5-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]pent-4-enyl]phenyl]-2-ethylbutyl]-4-methylphenol
PubChem CID123143740
Molecular FormulaC51H66O2
Molecular Weight711.09 g/mol
Exact Mass710.51
IUPAC Name2-(1-adamantyl)-6-[3-[2-[5-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]pent-4-enyl]phenyl]-2-ethylbutyl]-4-methylphenol
SMILESCCC(Cc1cc(C)cc(C23CC4CC(CC(C4)C2)C3)c1O)C(C)c1ccccc1CCCC=Cc1cc(C)cc(C23CC4CC(CC(C4)C2)C3)c1O
InChIInChI=1S/C51H66O2/c1-5-41(25-44-16-33(3)18-47(49(44)53)51-29-38-22-39(30-51)24-40(23-38)31-51)34(4)45-14-10-9-12-42(45)11-7-6-8-13-43-15-32(2)17-46(48(43)52)50-26-35-19-36(27-50)21-37(20-35)28-50/h8-10,12-18,34-41,52-53H,5-7,11,19-31H2,1-4H3
InChIKeyHMCXVVMVQSEYJW-UHFFFAOYSA-N
XLogP13.06
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.09
LogP ≤ 513.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-6-[3-[2-[5-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]pent-4-enyl]phenyl]-2-ethylbutyl]-4-methylphenol?
The IUPAC name of 2-(1-adamantyl)-6-[3-[2-[5-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]pent-4-enyl]phenyl]-2-ethylbutyl]-4-methylphenol (CID 123143740) is 2-(1-adamantyl)-6-[3-[2-[5-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]pent-4-enyl]phenyl]-2-ethylbutyl]-4-methylphenol.
What is the SMILES notation for 2-(1-adamantyl)-6-[3-[2-[5-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]pent-4-enyl]phenyl]-2-ethylbutyl]-4-methylphenol?
The canonical SMILES for 2-(1-adamantyl)-6-[3-[2-[5-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]pent-4-enyl]phenyl]-2-ethylbutyl]-4-methylphenol is CCC(Cc1cc(C)cc(C23CC4CC(CC(C4)C2)C3)c1O)C(C)c1ccccc1CCCC=Cc1cc(C)cc(C23CC4CC(CC(C4)C2)C3)c1O.
What is the InChIKey of 2-(1-adamantyl)-6-[3-[2-[5-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]pent-4-enyl]phenyl]-2-ethylbutyl]-4-methylphenol?
The InChIKey is HMCXVVMVQSEYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H66O2/c1-5-41(25-44-16-33(3)18-47(49(44)53)51-29-38-22-39(30-51)24-40(23-38)31-51)34(4)45-14-10-9-12-42(45)11-7-6-8-13-43-15-32(2)17-46(48(43)52)50-26-35-19-36(27-50)21-37(20-35)28-50/h8-10,12-18,34-41,52-53H,5-7,11,19-31H2,1-4H3.
What are the key properties of 2-(1-adamantyl)-6-[3-[2-[5-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]pent-4-enyl]phenyl]-2-ethylbutyl]-4-methylphenol?
2-(1-adamantyl)-6-[3-[2-[5-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]pent-4-enyl]phenyl]-2-ethylbutyl]-4-methylphenol has a molecular weight of 711.09 g/mol, XLogP of 13.06, 12 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-[2-[5-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]pent-4-enyl]phenyl]-2-ethylbutyl]-4-methylphenol is sourced from PubChem (CID 123143740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).