2-[[2-[4-[5,5-bis[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]-1,3-dioxan-2-yl]phenyl]-5-[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]-1,3-dioxan-5-yl]methyliminomethyl]-4,6-ditert-butylphenol

C78H110N4O8 — CID 136910978

IUPAC2-[[2-[4-[5,5-bis[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]-1,3-dioxan-2-yl]phenyl]-5-[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]-1,3-dioxan-5-yl]methyliminomethyl]-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(/C=N/CC2(C/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)COC(c3ccc(C4OCC(C/N=C/c5cc(C(C)(C)C)cc(C(C)(C)C)c5O)(C/N=C/c5cc(C(C)(C)C)cc(C(C)(C)C)c5O)CO4)cc3)OC2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C78H110N4O8/c1-69(2,3)55-29-51(63(83)59(33-55)73(13,14)15)37-79-41-77(42-80-38-52-30-56(70(4,5)6)34-60(64(52)84)74(16,17)18)45-87-67(88-46-77)49-25-27-50(28-26-49)68-89-47-78(48-90-68,43-81-39-53-31-57(71(7,8)9)35-61(65(53)85)75(19,20)21)44-82-40-54-32-58(72(10,11)12)36-62(66(54)86)76(22,23)24/h25-40,67-68,83-86H,41-48H2,1-24H3/b79-37+,80-38+,81-39+,82-40+
InChIKeyULKSXROJAWRJJI-YQZGJSQQSA-N
MW1231.76 g/mol
LogP17.43
Rot. Bonds14

About 2-[[2-[4-[5,5-bis[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]-1,3-dioxan-2-yl]phenyl]-5-[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]-1,3-dioxan-5-yl]methyliminomethyl]-4,6-ditert-butylphenol

2-[[2-[4-[5,5-bis[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]-1,3-dioxan-2-yl]phenyl]-5-[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]-1,3-dioxan-5-yl]methyliminomethyl]-4,6-ditert-butylphenol (PubChem CID 136910978) has the molecular formula C78H110N4O8 and a molecular weight of 1231.76 g/mol. Its IUPAC name is 2-[[2-[4-[5,5-bis[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]-1,3-dioxan-2-yl]phenyl]-5-[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]-1,3-dioxan-5-yl]methyliminomethyl]-4,6-ditert-butylphenol.

Molecular Properties

Compound Name2-[[2-[4-[5,5-bis[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]-1,3-dioxan-2-yl]phenyl]-5-[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]-1,3-dioxan-5-yl]methyliminomethyl]-4,6-ditert-butylphenol
PubChem CID136910978
Molecular FormulaC78H110N4O8
Molecular Weight1231.76 g/mol
Exact Mass1230.83
IUPAC Name2-[[2-[4-[5,5-bis[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]-1,3-dioxan-2-yl]phenyl]-5-[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]-1,3-dioxan-5-yl]methyliminomethyl]-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(/C=N/CC2(C/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)COC(c3ccc(C4OCC(C/N=C/c5cc(C(C)(C)C)cc(C(C)(C)C)c5O)(C/N=C/c5cc(C(C)(C)C)cc(C(C)(C)C)c5O)CO4)cc3)OC2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C78H110N4O8/c1-69(2,3)55-29-51(63(83)59(33-55)73(13,14)15)37-79-41-77(42-80-38-52-30-56(70(4,5)6)34-60(64(52)84)74(16,17)18)45-87-67(88-46-77)49-25-27-50(28-26-49)68-89-47-78(48-90-68,43-81-39-53-31-57(71(7,8)9)35-61(65(53)85)75(19,20)21)44-82-40-54-32-58(72(10,11)12)36-62(66(54)86)76(22,23)24/h25-40,67-68,83-86H,41-48H2,1-24H3/b79-37+,80-38+,81-39+,82-40+
InChIKeyULKSXROJAWRJJI-YQZGJSQQSA-N
XLogP17.43
TPSA167.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001231.76
LogP ≤ 517.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[2-[4-[5,5-bis[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]-1,3-dioxan-2-yl]phenyl]-5-[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]-1,3-dioxan-5-yl]methyliminomethyl]-4,6-ditert-butylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 173215314
CID 173215314
2-(2-aminoethyliminomethyl)-4,6-ditert-butylphenol;cobalt
CID 175001067
2,4-ditert-butyl-6-[[(1R,2S,5S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyliminomethyl]phenol
CID 136791974
[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]aluminum(2+)
CID 173083776
2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propylamino]propyliminomethyl]phenol
CID 136835563
2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol
CID 136790281
2,4-ditert-butyl-6-[(E)-2-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenol
CID 135440193
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-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-N-(2-hydroxyphenyl)acetamide
CID 136814304
2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]phenol
CID 136814344
2,4-ditert-butyl-6-[[(9S,10S)-10-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-9,10-dihydrophenanthren-9-yl]iminomethyl]phenol
CID 136811295

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[5,5-bis[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]-1,3-dioxan-2-yl]phenyl]-5-[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]-1,3-dioxan-5-yl]methyliminomethyl]-4,6-ditert-butylphenol?
The IUPAC name of 2-[[2-[4-[5,5-bis[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]-1,3-dioxan-2-yl]phenyl]-5-[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]-1,3-dioxan-5-yl]methyliminomethyl]-4,6-ditert-butylphenol (CID 136910978) is 2-[[2-[4-[5,5-bis[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]-1,3-dioxan-2-yl]phenyl]-5-[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]-1,3-dioxan-5-yl]methyliminomethyl]-4,6-ditert-butylphenol.
What is the SMILES notation for 2-[[2-[4-[5,5-bis[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]-1,3-dioxan-2-yl]phenyl]-5-[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]-1,3-dioxan-5-yl]methyliminomethyl]-4,6-ditert-butylphenol?
The canonical SMILES for 2-[[2-[4-[5,5-bis[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]-1,3-dioxan-2-yl]phenyl]-5-[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]-1,3-dioxan-5-yl]methyliminomethyl]-4,6-ditert-butylphenol is CC(C)(C)c1cc(/C=N/CC2(C/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)COC(c3ccc(C4OCC(C/N=C/c5cc(C(C)(C)C)cc(C(C)(C)C)c5O)(C/N=C/c5cc(C(C)(C)C)cc(C(C)(C)C)c5O)CO4)cc3)OC2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[[2-[4-[5,5-bis[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]-1,3-dioxan-2-yl]phenyl]-5-[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]-1,3-dioxan-5-yl]methyliminomethyl]-4,6-ditert-butylphenol?
The InChIKey is ULKSXROJAWRJJI-YQZGJSQQSA-N. The full InChI is InChI=1S/C78H110N4O8/c1-69(2,3)55-29-51(63(83)59(33-55)73(13,14)15)37-79-41-77(42-80-38-52-30-56(70(4,5)6)34-60(64(52)84)74(16,17)18)45-87-67(88-46-77)49-25-27-50(28-26-49)68-89-47-78(48-90-68,43-81-39-53-31-57(71(7,8)9)35-61(65(53)85)75(19,20)21)44-82-40-54-32-58(72(10,11)12)36-62(66(54)86)76(22,23)24/h25-40,67-68,83-86H,41-48H2,1-24H3/b79-37+,80-38+,81-39+,82-40+.
What are the key properties of 2-[[2-[4-[5,5-bis[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]-1,3-dioxan-2-yl]phenyl]-5-[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]-1,3-dioxan-5-yl]methyliminomethyl]-4,6-ditert-butylphenol?
2-[[2-[4-[5,5-bis[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]-1,3-dioxan-2-yl]phenyl]-5-[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]-1,3-dioxan-5-yl]methyliminomethyl]-4,6-ditert-butylphenol has a molecular weight of 1231.76 g/mol, XLogP of 17.43, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[5,5-bis[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]-1,3-dioxan-2-yl]phenyl]-5-[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]-1,3-dioxan-5-yl]methyliminomethyl]-4,6-ditert-butylphenol is sourced from PubChem (CID 136910978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).