2-tert-butyl-6-[[2-[[3-tert-butyl-5-(chloromethyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(chloromethyl)phenol

C30H40Cl2N2O2 — CID 136760098

IUPAC2-tert-butyl-6-[[2-[[3-tert-butyl-5-(chloromethyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(chloromethyl)phenol
SMILESCC(C)(C)c1cc(CCl)cc(/C=N/C2CCCCC2/N=C/c2cc(CCl)cc(C(C)(C)C)c2O)c1O
InChIInChI=1S/C30H40Cl2N2O2/c1-29(2,3)23-13-19(15-31)11-21(27(23)35)17-33-25-9-7-8-10-26(25)34-18-22-12-20(16-32)14-24(28(22)36)30(4,5)6/h11-14,17-18,25-26,35-36H,7-10,15-16H2,1-6H3/b33-17+,34-18+
InChIKeyFIAFMBALTQNXON-WMFSDKRHSA-N
MW531.57 g/mol
LogP8.02
Rot. Bonds6

About 2-tert-butyl-6-[[2-[[3-tert-butyl-5-(chloromethyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(chloromethyl)phenol

2-tert-butyl-6-[[2-[[3-tert-butyl-5-(chloromethyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(chloromethyl)phenol (PubChem CID 136760098) has the molecular formula C30H40Cl2N2O2 and a molecular weight of 531.57 g/mol. Its IUPAC name is 2-tert-butyl-6-[[2-[[3-tert-butyl-5-(chloromethyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(chloromethyl)phenol.

Molecular Properties

Compound Name2-tert-butyl-6-[[2-[[3-tert-butyl-5-(chloromethyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(chloromethyl)phenol
PubChem CID136760098
Molecular FormulaC30H40Cl2N2O2
Molecular Weight531.57 g/mol
Exact Mass530.25
IUPAC Name2-tert-butyl-6-[[2-[[3-tert-butyl-5-(chloromethyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(chloromethyl)phenol
SMILESCC(C)(C)c1cc(CCl)cc(/C=N/C2CCCCC2/N=C/c2cc(CCl)cc(C(C)(C)C)c2O)c1O
InChIInChI=1S/C30H40Cl2N2O2/c1-29(2,3)23-13-19(15-31)11-21(27(23)35)17-33-25-9-7-8-10-26(25)34-18-22-12-20(16-32)14-24(28(22)36)30(4,5)6/h11-14,17-18,25-26,35-36H,7-10,15-16H2,1-6H3/b33-17+,34-18+
InChIKeyFIAFMBALTQNXON-WMFSDKRHSA-N
XLogP8.02
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.57
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(4-hydroxybutyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(4-hydroxybutyl)phenol
CID 137213676
4-butyl-2-tert-butyl-6-[[2-[(5-butyl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclopentyl]iminomethyl]phenol
CID 137079191
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
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;trichlorochromium
CID 136664418
2-tert-butyl-6-[[(1R,2R)-2-[[3-tert-butyl-2-hydroxy-5-[2-(2-hydroxyethylsulfanyl)ethyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[2-(2-hydroxyethylsulfanyl)ethyl]phenol
CID 136774042
chromium;2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;hydrochloride
CID 166597440
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-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;chloride
CID 170923546
2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-5-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-fluorophenol
CID 177446398
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;manganese;chloride
CID 146161249
2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-methylsulfanylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methylsulfanylphenol
CID 136672043

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[2-[[3-tert-butyl-5-(chloromethyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(chloromethyl)phenol?
The IUPAC name of 2-tert-butyl-6-[[2-[[3-tert-butyl-5-(chloromethyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(chloromethyl)phenol (CID 136760098) is 2-tert-butyl-6-[[2-[[3-tert-butyl-5-(chloromethyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(chloromethyl)phenol.
What is the SMILES notation for 2-tert-butyl-6-[[2-[[3-tert-butyl-5-(chloromethyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(chloromethyl)phenol?
The canonical SMILES for 2-tert-butyl-6-[[2-[[3-tert-butyl-5-(chloromethyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(chloromethyl)phenol is CC(C)(C)c1cc(CCl)cc(/C=N/C2CCCCC2/N=C/c2cc(CCl)cc(C(C)(C)C)c2O)c1O.
What is the InChIKey of 2-tert-butyl-6-[[2-[[3-tert-butyl-5-(chloromethyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(chloromethyl)phenol?
The InChIKey is FIAFMBALTQNXON-WMFSDKRHSA-N. The full InChI is InChI=1S/C30H40Cl2N2O2/c1-29(2,3)23-13-19(15-31)11-21(27(23)35)17-33-25-9-7-8-10-26(25)34-18-22-12-20(16-32)14-24(28(22)36)30(4,5)6/h11-14,17-18,25-26,35-36H,7-10,15-16H2,1-6H3/b33-17+,34-18+.
What are the key properties of 2-tert-butyl-6-[[2-[[3-tert-butyl-5-(chloromethyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(chloromethyl)phenol?
2-tert-butyl-6-[[2-[[3-tert-butyl-5-(chloromethyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(chloromethyl)phenol has a molecular weight of 531.57 g/mol, XLogP of 8.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[2-[[3-tert-butyl-5-(chloromethyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(chloromethyl)phenol is sourced from PubChem (CID 136760098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).