2-(1-adamantyl)-4-tert-butyl-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]phenol

C35H41NO2 — CID 135466375

IUPAC2-(1-adamantyl)-4-tert-butyl-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/[C@@H](c2ccccc2)[C@H](O)c2ccccc2)c(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C35H41NO2/c1-34(2,3)29-17-28(32(37)30(18-29)35-19-23-14-24(20-35)16-25(15-23)21-35)22-36-31(26-10-6-4-7-11-26)33(38)27-12-8-5-9-13-27/h4-13,17-18,22-25,31,33,37-38H,14-16,19-21H2,1-3H3/b36-22+/t23?,24?,25?,31-,33+,35?/m0/s1
InChIKeyLXWIEJKXWRMRRF-HJUQJWIJSA-N
MW507.72 g/mol
LogP8.05
Rot. Bonds6

About 2-(1-adamantyl)-4-tert-butyl-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]phenol

2-(1-adamantyl)-4-tert-butyl-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]phenol (PubChem CID 135466375) has the molecular formula C35H41NO2 and a molecular weight of 507.72 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-tert-butyl-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]phenol.

Molecular Properties

Compound Name2-(1-adamantyl)-4-tert-butyl-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]phenol
PubChem CID135466375
Molecular FormulaC35H41NO2
Molecular Weight507.72 g/mol
Exact Mass507.31
IUPAC Name2-(1-adamantyl)-4-tert-butyl-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/[C@@H](c2ccccc2)[C@H](O)c2ccccc2)c(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C35H41NO2/c1-34(2,3)29-17-28(32(37)30(18-29)35-19-23-14-24(20-35)16-25(15-23)21-35)22-36-31(26-10-6-4-7-11-26)33(38)27-12-8-5-9-13-27/h4-13,17-18,22-25,31,33,37-38H,14-16,19-21H2,1-3H3/b36-22+/t23?,24?,25?,31-,33+,35?/m0/s1
InChIKeyLXWIEJKXWRMRRF-HJUQJWIJSA-N
XLogP8.05
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-4-tert-butyl-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]phenol?
The IUPAC name of 2-(1-adamantyl)-4-tert-butyl-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]phenol (CID 135466375) is 2-(1-adamantyl)-4-tert-butyl-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]phenol.
What is the SMILES notation for 2-(1-adamantyl)-4-tert-butyl-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]phenol?
The canonical SMILES for 2-(1-adamantyl)-4-tert-butyl-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]phenol is CC(C)(C)c1cc(/C=N/[C@@H](c2ccccc2)[C@H](O)c2ccccc2)c(O)c(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 2-(1-adamantyl)-4-tert-butyl-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]phenol?
The InChIKey is LXWIEJKXWRMRRF-HJUQJWIJSA-N. The full InChI is InChI=1S/C35H41NO2/c1-34(2,3)29-17-28(32(37)30(18-29)35-19-23-14-24(20-35)16-25(15-23)21-35)22-36-31(26-10-6-4-7-11-26)33(38)27-12-8-5-9-13-27/h4-13,17-18,22-25,31,33,37-38H,14-16,19-21H2,1-3H3/b36-22+/t23?,24?,25?,31-,33+,35?/m0/s1.
What are the key properties of 2-(1-adamantyl)-4-tert-butyl-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]phenol?
2-(1-adamantyl)-4-tert-butyl-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]phenol has a molecular weight of 507.72 g/mol, XLogP of 8.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-4-tert-butyl-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]phenol is sourced from PubChem (CID 135466375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).