2-(1-adamantyl)-6-[[2-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]-N-methylanilino]methyl]-4-methylphenol

C43H52N2O2 — CID 136961991

IUPAC2-(1-adamantyl)-6-[[2-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]-N-methylanilino]methyl]-4-methylphenol
SMILESCc1cc(/C=N/c2ccccc2N(C)Cc2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2O)c(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C43H52N2O2/c1-26-8-34(40(46)36(10-26)42-18-28-12-29(19-42)14-30(13-28)20-42)24-44-38-6-4-5-7-39(38)45(3)25-35-9-27(2)11-37(41(35)47)43-21-31-15-32(22-43)17-33(16-31)23-43/h4-11,24,28-33,46-47H,12-23,25H2,1-3H3/b44-24+
InChIKeyDJSZXMVHDHDKBZ-KYVOTQRUSA-N
MW628.90 g/mol
LogP10.04
Rot. Bonds7

About 2-(1-adamantyl)-6-[[2-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]-N-methylanilino]methyl]-4-methylphenol

2-(1-adamantyl)-6-[[2-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]-N-methylanilino]methyl]-4-methylphenol (PubChem CID 136961991) has the molecular formula C43H52N2O2 and a molecular weight of 628.90 g/mol. Its IUPAC name is 2-(1-adamantyl)-6-[[2-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]-N-methylanilino]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-(1-adamantyl)-6-[[2-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]-N-methylanilino]methyl]-4-methylphenol
PubChem CID136961991
Molecular FormulaC43H52N2O2
Molecular Weight628.90 g/mol
Exact Mass628.40
IUPAC Name2-(1-adamantyl)-6-[[2-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]-N-methylanilino]methyl]-4-methylphenol
SMILESCc1cc(/C=N/c2ccccc2N(C)Cc2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2O)c(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C43H52N2O2/c1-26-8-34(40(46)36(10-26)42-18-28-12-29(19-42)14-30(13-28)20-42)24-44-38-6-4-5-7-39(38)45(3)25-35-9-27(2)11-37(41(35)47)43-21-31-15-32(22-43)17-33(16-31)23-43/h4-11,24,28-33,46-47H,12-23,25H2,1-3H3/b44-24+
InChIKeyDJSZXMVHDHDKBZ-KYVOTQRUSA-N
XLogP10.04
TPSA56.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.90
LogP ≤ 510.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-6-[[2-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]-N-methylanilino]methyl]-4-methylphenol?
The IUPAC name of 2-(1-adamantyl)-6-[[2-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]-N-methylanilino]methyl]-4-methylphenol (CID 136961991) is 2-(1-adamantyl)-6-[[2-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]-N-methylanilino]methyl]-4-methylphenol.
What is the SMILES notation for 2-(1-adamantyl)-6-[[2-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]-N-methylanilino]methyl]-4-methylphenol?
The canonical SMILES for 2-(1-adamantyl)-6-[[2-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]-N-methylanilino]methyl]-4-methylphenol is Cc1cc(/C=N/c2ccccc2N(C)Cc2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2O)c(O)c(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 2-(1-adamantyl)-6-[[2-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]-N-methylanilino]methyl]-4-methylphenol?
The InChIKey is DJSZXMVHDHDKBZ-KYVOTQRUSA-N. The full InChI is InChI=1S/C43H52N2O2/c1-26-8-34(40(46)36(10-26)42-18-28-12-29(19-42)14-30(13-28)20-42)24-44-38-6-4-5-7-39(38)45(3)25-35-9-27(2)11-37(41(35)47)43-21-31-15-32(22-43)17-33(16-31)23-43/h4-11,24,28-33,46-47H,12-23,25H2,1-3H3/b44-24+.
What are the key properties of 2-(1-adamantyl)-6-[[2-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]-N-methylanilino]methyl]-4-methylphenol?
2-(1-adamantyl)-6-[[2-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]-N-methylanilino]methyl]-4-methylphenol has a molecular weight of 628.90 g/mol, XLogP of 10.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-6-[[2-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]-N-methylanilino]methyl]-4-methylphenol is sourced from PubChem (CID 136961991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).