2-[1-(1-adamantyl)ethyliminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol

C37H45NO — CID 137234439

IUPAC2-[1-(1-adamantyl)ethyliminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol
SMILESCC(/N=C/c1cc(C(C)(C)c2ccccc2)cc(C(C)(C)c2ccccc2)c1O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C37H45NO/c1-25(37-21-26-16-27(22-37)18-28(17-26)23-37)38-24-29-19-32(35(2,3)30-12-8-6-9-13-30)20-33(34(29)39)36(4,5)31-14-10-7-11-15-31/h6-15,19-20,24-28,39H,16-18,21-23H2,1-5H3/b38-24+
InChIKeyNSAFAMMQNZTHST-RQXXSLPSSA-N
MW519.77 g/mol
LogP9.07
Rot. Bonds7

About 2-[1-(1-adamantyl)ethyliminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol

2-[1-(1-adamantyl)ethyliminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol (PubChem CID 137234439) has the molecular formula C37H45NO and a molecular weight of 519.77 g/mol. Its IUPAC name is 2-[1-(1-adamantyl)ethyliminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol.

Molecular Properties

Compound Name2-[1-(1-adamantyl)ethyliminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol
PubChem CID137234439
Molecular FormulaC37H45NO
Molecular Weight519.77 g/mol
Exact Mass519.35
IUPAC Name2-[1-(1-adamantyl)ethyliminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol
SMILESCC(/N=C/c1cc(C(C)(C)c2ccccc2)cc(C(C)(C)c2ccccc2)c1O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C37H45NO/c1-25(37-21-26-16-27(22-37)18-28(17-26)23-37)38-24-29-19-32(35(2,3)30-12-8-6-9-13-30)20-33(34(29)39)36(4,5)31-14-10-7-11-15-31/h6-15,19-20,24-28,39H,16-18,21-23H2,1-5H3/b38-24+
InChIKeyNSAFAMMQNZTHST-RQXXSLPSSA-N
XLogP9.07
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.77
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(1R)-2-hydroxy-1-phenylethyl]iminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol
CID 136760092
2,4-bis(2-phenylpropan-2-yl)-6-[(2-propan-2-ylphenyl)iminomethyl]phenol
CID 136694058
2-[[2-[[3,5-bis(2-phenylpropan-2-yl)phenyl]methylideneamino]phenyl]iminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol;methanol
CID 171500786
2-(1-adamantyl)-4-tert-butyl-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]phenol
CID 135466375
2-[[(1S)-1-(1-adamantyl)ethyl]iminomethyl]-3-hydroxyinden-1-one
CID 136780704
5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)benzaldehyde
CID 86722291
4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(2-phenylpropan-2-yl)phenol;cobalt(3+);triacetate
CID 173159985
2-(iodoiminomethyl)-4-methyl-6-(2-phenylpropan-2-yl)phenol
CID 173494309
2-(benzhydryliminomethyl)-4,6-ditert-butylphenol
CID 135516520
2-(2-adamantyliminomethyl)-4-methoxy-6-(2-phenylpropan-2-yl)phenol;heptakis(dichlorozirconium);hexakis(4-methoxy-2-(methyliminomethyl)-6-(2-phenylpropan-2-yl)phenol)
CID 157340221
2-[(2-cyclopentyl-4,6-dimethylphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)-4-tritylphenol
CID 137234465
dichlorotitanium;bis(2-[(4-pent-4-enoxyphenyl)iminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol)
CID 137211426

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-adamantyl)ethyliminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol?
The IUPAC name of 2-[1-(1-adamantyl)ethyliminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol (CID 137234439) is 2-[1-(1-adamantyl)ethyliminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol.
What is the SMILES notation for 2-[1-(1-adamantyl)ethyliminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol?
The canonical SMILES for 2-[1-(1-adamantyl)ethyliminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol is CC(/N=C/c1cc(C(C)(C)c2ccccc2)cc(C(C)(C)c2ccccc2)c1O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[1-(1-adamantyl)ethyliminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol?
The InChIKey is NSAFAMMQNZTHST-RQXXSLPSSA-N. The full InChI is InChI=1S/C37H45NO/c1-25(37-21-26-16-27(22-37)18-28(17-26)23-37)38-24-29-19-32(35(2,3)30-12-8-6-9-13-30)20-33(34(29)39)36(4,5)31-14-10-7-11-15-31/h6-15,19-20,24-28,39H,16-18,21-23H2,1-5H3/b38-24+.
What are the key properties of 2-[1-(1-adamantyl)ethyliminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol?
2-[1-(1-adamantyl)ethyliminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol has a molecular weight of 519.77 g/mol, XLogP of 9.07, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-adamantyl)ethyliminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol is sourced from PubChem (CID 137234439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).