4-tert-butyl-2-[[[2-[[5-tert-butyl-3-(1,3-dioxan-2-yl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-6-(1,3-dioxan-2-yl)phenol

C36H54N2O6 — CID 138465300

IUPAC4-tert-butyl-2-[[[2-[[5-tert-butyl-3-(1,3-dioxan-2-yl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-6-(1,3-dioxan-2-yl)phenol
SMILESCC(C)(C)c1cc(CNC2CCCCC2NCc2cc(C(C)(C)C)cc(C3OCCCO3)c2O)c(O)c(C2OCCCO2)c1
InChIInChI=1S/C36H54N2O6/c1-35(2,3)25-17-23(31(39)27(19-25)33-41-13-9-14-42-33)21-37-29-11-7-8-12-30(29)38-22-24-18-26(36(4,5)6)20-28(32(24)40)34-43-15-10-16-44-34/h17-20,29-30,33-34,37-40H,7-16,21-22H2,1-6H3
InChIKeyVHSOLUPUDKHWGD-UHFFFAOYSA-N
MW610.84 g/mol
LogP6.75
Rot. Bonds8

About 4-tert-butyl-2-[[[2-[[5-tert-butyl-3-(1,3-dioxan-2-yl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-6-(1,3-dioxan-2-yl)phenol

4-tert-butyl-2-[[[2-[[5-tert-butyl-3-(1,3-dioxan-2-yl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-6-(1,3-dioxan-2-yl)phenol (PubChem CID 138465300) has the molecular formula C36H54N2O6 and a molecular weight of 610.84 g/mol. Its IUPAC name is 4-tert-butyl-2-[[[2-[[5-tert-butyl-3-(1,3-dioxan-2-yl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-6-(1,3-dioxan-2-yl)phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[[[2-[[5-tert-butyl-3-(1,3-dioxan-2-yl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-6-(1,3-dioxan-2-yl)phenol
PubChem CID138465300
Molecular FormulaC36H54N2O6
Molecular Weight610.84 g/mol
Exact Mass610.40
IUPAC Name4-tert-butyl-2-[[[2-[[5-tert-butyl-3-(1,3-dioxan-2-yl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-6-(1,3-dioxan-2-yl)phenol
SMILESCC(C)(C)c1cc(CNC2CCCCC2NCc2cc(C(C)(C)C)cc(C3OCCCO3)c2O)c(O)c(C2OCCCO2)c1
InChIInChI=1S/C36H54N2O6/c1-35(2,3)25-17-23(31(39)27(19-25)33-41-13-9-14-42-33)21-37-29-11-7-8-12-30(29)38-22-24-18-26(36(4,5)6)20-28(32(24)40)34-43-15-10-16-44-34/h17-20,29-30,33-34,37-40H,7-16,21-22H2,1-6H3
InChIKeyVHSOLUPUDKHWGD-UHFFFAOYSA-N
XLogP6.75
TPSA101.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.84
LogP ≤ 56.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-2-[[[2-[[5-tert-butyl-3-(1,3-dioxan-2-yl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-6-(1,3-dioxan-2-yl)phenol with MolForge

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Launch Full Analysis

Related Compounds

2,4-ditert-butyl-6-[[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]phenol;trichlorocobalt
CID 175919926
2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]methyl]phenol
CID 15474050
2,4-ditert-butyl-6-(1,3-dioxolan-2-yl)phenol
CID 170873937
2-tert-butyl-6-[[[(3R,4S)-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylamino]oxan-4-yl]amino]methyl]-4-methylphenol
CID 57219925
tris(2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);bis(manganese(3+));chloride
CID 173292750
4-tert-butyl-2-[(cyclohexylamino)methyl]-6-iodophenol;hydrochloride
CID 12761854
2-[[[(1R,2R)-2-[[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-4,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol
CID 101177618
2-[[[(2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]phenol
CID 138615280
2-[[[(1R,2R)-2-[(2-hydroxy-3-methylphenyl)methylamino]cyclohexyl]amino]methyl]-6-methylphenol
CID 90329687
2-methyl-4-(5-methyldecan-5-yl)-6-[[[2-(methylideneamino)cyclohexyl]amino]methyl]phenol
CID 91111031
(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylsulfamic acid
CID 21314642
2-[[[(1R,2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]phenol;platinum(2+);dichloride
CID 25192413

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[[2-[[5-tert-butyl-3-(1,3-dioxan-2-yl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-6-(1,3-dioxan-2-yl)phenol?
The IUPAC name of 4-tert-butyl-2-[[[2-[[5-tert-butyl-3-(1,3-dioxan-2-yl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-6-(1,3-dioxan-2-yl)phenol (CID 138465300) is 4-tert-butyl-2-[[[2-[[5-tert-butyl-3-(1,3-dioxan-2-yl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-6-(1,3-dioxan-2-yl)phenol.
What is the SMILES notation for 4-tert-butyl-2-[[[2-[[5-tert-butyl-3-(1,3-dioxan-2-yl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-6-(1,3-dioxan-2-yl)phenol?
The canonical SMILES for 4-tert-butyl-2-[[[2-[[5-tert-butyl-3-(1,3-dioxan-2-yl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-6-(1,3-dioxan-2-yl)phenol is CC(C)(C)c1cc(CNC2CCCCC2NCc2cc(C(C)(C)C)cc(C3OCCCO3)c2O)c(O)c(C2OCCCO2)c1.
What is the InChIKey of 4-tert-butyl-2-[[[2-[[5-tert-butyl-3-(1,3-dioxan-2-yl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-6-(1,3-dioxan-2-yl)phenol?
The InChIKey is VHSOLUPUDKHWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N2O6/c1-35(2,3)25-17-23(31(39)27(19-25)33-41-13-9-14-42-33)21-37-29-11-7-8-12-30(29)38-22-24-18-26(36(4,5)6)20-28(32(24)40)34-43-15-10-16-44-34/h17-20,29-30,33-34,37-40H,7-16,21-22H2,1-6H3.
What are the key properties of 4-tert-butyl-2-[[[2-[[5-tert-butyl-3-(1,3-dioxan-2-yl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-6-(1,3-dioxan-2-yl)phenol?
4-tert-butyl-2-[[[2-[[5-tert-butyl-3-(1,3-dioxan-2-yl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-6-(1,3-dioxan-2-yl)phenol has a molecular weight of 610.84 g/mol, XLogP of 6.75, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[[2-[[5-tert-butyl-3-(1,3-dioxan-2-yl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-6-(1,3-dioxan-2-yl)phenol is sourced from PubChem (CID 138465300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).