2,4-ditert-butyl-6-[[3,4-diamino-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]cyclohexylidene]methyl]phenol

C36H54N2O2 — CID 87723592

IUPAC2,4-ditert-butyl-6-[[3,4-diamino-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]cyclohexylidene]methyl]phenol
SMILESCC(C)(C)c1cc(C=C2CCC(N)C(N)C2=Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C36H54N2O2/c1-33(2,3)24-16-22(31(39)27(19-24)35(7,8)9)15-21-13-14-29(37)30(38)26(21)18-23-17-25(34(4,5)6)20-28(32(23)40)36(10,11)12/h15-20,29-30,39-40H,13-14,37-38H2,1-12H3
InChIKeyDUVHUXKHZGAAJF-UHFFFAOYSA-N
MW546.84 g/mol
LogP8.20
Rot. Bonds2

About 2,4-ditert-butyl-6-[[3,4-diamino-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]cyclohexylidene]methyl]phenol

2,4-ditert-butyl-6-[[3,4-diamino-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]cyclohexylidene]methyl]phenol (PubChem CID 87723592) has the molecular formula C36H54N2O2 and a molecular weight of 546.84 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[3,4-diamino-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]cyclohexylidene]methyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[3,4-diamino-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]cyclohexylidene]methyl]phenol
PubChem CID87723592
Molecular FormulaC36H54N2O2
Molecular Weight546.84 g/mol
Exact Mass546.42
IUPAC Name2,4-ditert-butyl-6-[[3,4-diamino-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]cyclohexylidene]methyl]phenol
SMILESCC(C)(C)c1cc(C=C2CCC(N)C(N)C2=Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C36H54N2O2/c1-33(2,3)24-16-22(31(39)27(19-24)35(7,8)9)15-21-13-14-29(37)30(38)26(21)18-23-17-25(34(4,5)6)20-28(32(23)40)36(10,11)12/h15-20,29-30,39-40H,13-14,37-38H2,1-12H3
InChIKeyDUVHUXKHZGAAJF-UHFFFAOYSA-N
XLogP8.20
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.84
LogP ≤ 58.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;manganese;chloride
CID 136882207
2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;manganese;hydrochloride
CID 176450531
(R,R)-(-)-N,N'-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediamine
CID 2733339
4-(3-Amino-1-(4-hydroxyphenyl)butyl)-2-methylphenol
CID 26348
(R,R)-(-)-N,N'-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediaminocobalt(II)
CID 135407637
(S,S)-(+)-N,N'-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediamine
CID 135415899
4-Tert-butyl-2-((cyclohexylamino)methyl)-6-((dimethylamino)methyl)phenol
CID 413430
(1R,2R)-(-)-[1,2-Cyclohexanediamino-N,N'-bis(3,5-di-t-butylsalicylidene)]chromium(III) chloride
CID 135572260
(S,S)-(+)-N,N'-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediaminocobalt(II)
CID 135572263
(S,S)-(+)-N,N'-Bis(3,5-DI-tert-butylsalicylidene)-1,2-cyclohexanediamino-manganese(III) chloride
CID 135742506
2-(Aminomethyl)-4-(2-phenylpropan-2-yl)phenol;hydrochloride
CID 45264164
4-tert-Butyl-2-[(cyclohexylamino)methyl]-6-[(dimethylamino)methyl]phenol--hydrogen chloride (1/1)
CID 54609732

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[3,4-diamino-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]cyclohexylidene]methyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[3,4-diamino-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]cyclohexylidene]methyl]phenol (CID 87723592) is 2,4-ditert-butyl-6-[[3,4-diamino-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]cyclohexylidene]methyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[3,4-diamino-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]cyclohexylidene]methyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[3,4-diamino-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]cyclohexylidene]methyl]phenol is CC(C)(C)c1cc(C=C2CCC(N)C(N)C2=Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[[3,4-diamino-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]cyclohexylidene]methyl]phenol?
The InChIKey is DUVHUXKHZGAAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N2O2/c1-33(2,3)24-16-22(31(39)27(19-24)35(7,8)9)15-21-13-14-29(37)30(38)26(21)18-23-17-25(34(4,5)6)20-28(32(23)40)36(10,11)12/h15-20,29-30,39-40H,13-14,37-38H2,1-12H3.
What are the key properties of 2,4-ditert-butyl-6-[[3,4-diamino-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]cyclohexylidene]methyl]phenol?
2,4-ditert-butyl-6-[[3,4-diamino-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]cyclohexylidene]methyl]phenol has a molecular weight of 546.84 g/mol, XLogP of 8.20, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[3,4-diamino-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]cyclohexylidene]methyl]phenol is sourced from PubChem (CID 87723592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).