2,4-ditert-butyl-6-[[(1S,8S,9R)-5-(2-hydroxyphenyl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]iminomethyl]phenol

C33H40N2O2 — CID 136726829

IUPAC2,4-ditert-butyl-6-[[(1S,8S,9R)-5-(2-hydroxyphenyl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]iminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/[C@@H]2c3nc(-c4ccccc4O)ccc3[C@H]3C[C@@H]2C3(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C33H40N2O2/c1-31(2,3)20-15-19(30(37)25(16-20)32(4,5)6)18-34-29-24-17-23(33(24,7)8)21-13-14-26(35-28(21)29)22-11-9-10-12-27(22)36/h9-16,18,23-24,29,36-37H,17H2,1-8H3/b34-18+/t23-,24+,29+/m1/s1
InChIKeyBTHNRCGMSZWAIP-HDLKDLKZSA-N
MW496.70 g/mol
LogP8.06
Rot. Bonds3

About 2,4-ditert-butyl-6-[[(1S,8S,9R)-5-(2-hydroxyphenyl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]iminomethyl]phenol

2,4-ditert-butyl-6-[[(1S,8S,9R)-5-(2-hydroxyphenyl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]iminomethyl]phenol (PubChem CID 136726829) has the molecular formula C33H40N2O2 and a molecular weight of 496.70 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[(1S,8S,9R)-5-(2-hydroxyphenyl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[(1S,8S,9R)-5-(2-hydroxyphenyl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]iminomethyl]phenol
PubChem CID136726829
Molecular FormulaC33H40N2O2
Molecular Weight496.70 g/mol
Exact Mass496.31
IUPAC Name2,4-ditert-butyl-6-[[(1S,8S,9R)-5-(2-hydroxyphenyl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]iminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/[C@@H]2c3nc(-c4ccccc4O)ccc3[C@H]3C[C@@H]2C3(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C33H40N2O2/c1-31(2,3)20-15-19(30(37)25(16-20)32(4,5)6)18-34-29-24-17-23(33(24,7)8)21-13-14-26(35-28(21)29)22-11-9-10-12-27(22)36/h9-16,18,23-24,29,36-37H,17H2,1-8H3/b34-18+/t23-,24+,29+/m1/s1
InChIKeyBTHNRCGMSZWAIP-HDLKDLKZSA-N
XLogP8.06
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,4-ditert-butyl-6-[[(1S,8S,9R)-5-(2-hydroxyphenyl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]iminomethyl]phenol with MolForge

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Related Compounds

2,4-ditert-butyl-6-[[(9S,10S)-10-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-9,10-dihydrophenanthren-9-yl]iminomethyl]phenol
CID 136811295
2,4-ditert-butyl-6-[[(1S,2R,4S,5R)-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-bicyclo[2.2.2]octanyl]iminomethyl]phenol
CID 136745931
2-(benzhydryliminomethyl)-4,6-ditert-butylphenol
CID 135516520
3-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-1-[3-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
CID 136607421
2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;manganese(3+)
CID 137305952
2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;nickel
CID 137139639
cobalt(3+);2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;triiodide
CID 173086543
chromium;2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;hydrochloride
CID 166597440
chromium;2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;chloride
CID 170923546
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;manganese;chloride
CID 146161249
2,4-ditert-butyl-6-[[(1R,2R)-2-[[2-hydroxy-3-(trifluoromethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]phenol
CID 136870308
chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;ethane
CID 155737356

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[(1S,8S,9R)-5-(2-hydroxyphenyl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]iminomethyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[(1S,8S,9R)-5-(2-hydroxyphenyl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]iminomethyl]phenol (CID 136726829) is 2,4-ditert-butyl-6-[[(1S,8S,9R)-5-(2-hydroxyphenyl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]iminomethyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[(1S,8S,9R)-5-(2-hydroxyphenyl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]iminomethyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[(1S,8S,9R)-5-(2-hydroxyphenyl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]iminomethyl]phenol is CC(C)(C)c1cc(/C=N/[C@@H]2c3nc(-c4ccccc4O)ccc3[C@H]3C[C@@H]2C3(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[[(1S,8S,9R)-5-(2-hydroxyphenyl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]iminomethyl]phenol?
The InChIKey is BTHNRCGMSZWAIP-HDLKDLKZSA-N. The full InChI is InChI=1S/C33H40N2O2/c1-31(2,3)20-15-19(30(37)25(16-20)32(4,5)6)18-34-29-24-17-23(33(24,7)8)21-13-14-26(35-28(21)29)22-11-9-10-12-27(22)36/h9-16,18,23-24,29,36-37H,17H2,1-8H3/b34-18+/t23-,24+,29+/m1/s1.
What are the key properties of 2,4-ditert-butyl-6-[[(1S,8S,9R)-5-(2-hydroxyphenyl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]iminomethyl]phenol?
2,4-ditert-butyl-6-[[(1S,8S,9R)-5-(2-hydroxyphenyl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]iminomethyl]phenol has a molecular weight of 496.70 g/mol, XLogP of 8.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[(1S,8S,9R)-5-(2-hydroxyphenyl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]iminomethyl]phenol is sourced from PubChem (CID 136726829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).