5-[[[1-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)cyclohexyl]-[[4-(2,2-dimethylpropyl)phenyl]methyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C45H60N2O6 — CID 67753159

IUPAC5-[[[1-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)cyclohexyl]-[[4-(2,2-dimethylpropyl)phenyl]methyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(C)(C)Cc1ccc(CN(C=C2C(=O)OC(C)(C)OC2=O)C2(N(c3ccc(O)cc3C(C)(C)C)c3ccc(O)cc3C(C)(C)C)CCCCC2)cc1
InChIInChI=1S/C45H60N2O6/c1-41(2,3)27-30-15-17-31(18-16-30)28-46(29-34-39(50)52-44(10,11)53-40(34)51)45(23-13-12-14-24-45)47(37-21-19-32(48)25-35(37)42(4,5)6)38-22-20-33(49)26-36(38)43(7,8)9/h15-22,25-26,29,48-49H,12-14,23-24,27-28H2,1-11H3
InChIKeyKNSOQQZTDMYXDJ-UHFFFAOYSA-N
MW724.98 g/mol
LogP10.30
Rot. Bonds8

About 5-[[[1-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)cyclohexyl]-[[4-(2,2-dimethylpropyl)phenyl]methyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[[1-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)cyclohexyl]-[[4-(2,2-dimethylpropyl)phenyl]methyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 67753159) has the molecular formula C45H60N2O6 and a molecular weight of 724.98 g/mol. Its IUPAC name is 5-[[[1-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)cyclohexyl]-[[4-(2,2-dimethylpropyl)phenyl]methyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[[1-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)cyclohexyl]-[[4-(2,2-dimethylpropyl)phenyl]methyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID67753159
Molecular FormulaC45H60N2O6
Molecular Weight724.98 g/mol
Exact Mass724.45
IUPAC Name5-[[[1-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)cyclohexyl]-[[4-(2,2-dimethylpropyl)phenyl]methyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(C)(C)Cc1ccc(CN(C=C2C(=O)OC(C)(C)OC2=O)C2(N(c3ccc(O)cc3C(C)(C)C)c3ccc(O)cc3C(C)(C)C)CCCCC2)cc1
InChIInChI=1S/C45H60N2O6/c1-41(2,3)27-30-15-17-31(18-16-30)28-46(29-34-39(50)52-44(10,11)53-40(34)51)45(23-13-12-14-24-45)47(37-21-19-32(48)25-35(37)42(4,5)6)38-22-20-33(49)26-36(38)43(7,8)9/h15-22,25-26,29,48-49H,12-14,23-24,27-28H2,1-11H3
InChIKeyKNSOQQZTDMYXDJ-UHFFFAOYSA-N
XLogP10.30
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.98
LogP ≤ 510.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[[1-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)cyclohexyl]-[[4-(2,2-dimethylpropyl)phenyl]methyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[[1-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)cyclohexyl]-[[4-(2,2-dimethylpropyl)phenyl]methyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 67753159) is 5-[[[1-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)cyclohexyl]-[[4-(2,2-dimethylpropyl)phenyl]methyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[[1-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)cyclohexyl]-[[4-(2,2-dimethylpropyl)phenyl]methyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[[1-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)cyclohexyl]-[[4-(2,2-dimethylpropyl)phenyl]methyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC(C)(C)Cc1ccc(CN(C=C2C(=O)OC(C)(C)OC2=O)C2(N(c3ccc(O)cc3C(C)(C)C)c3ccc(O)cc3C(C)(C)C)CCCCC2)cc1.
What is the InChIKey of 5-[[[1-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)cyclohexyl]-[[4-(2,2-dimethylpropyl)phenyl]methyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is KNSOQQZTDMYXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H60N2O6/c1-41(2,3)27-30-15-17-31(18-16-30)28-46(29-34-39(50)52-44(10,11)53-40(34)51)45(23-13-12-14-24-45)47(37-21-19-32(48)25-35(37)42(4,5)6)38-22-20-33(49)26-36(38)43(7,8)9/h15-22,25-26,29,48-49H,12-14,23-24,27-28H2,1-11H3.
What are the key properties of 5-[[[1-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)cyclohexyl]-[[4-(2,2-dimethylpropyl)phenyl]methyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[[1-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)cyclohexyl]-[[4-(2,2-dimethylpropyl)phenyl]methyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 724.98 g/mol, XLogP of 10.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)cyclohexyl]-[[4-(2,2-dimethylpropyl)phenyl]methyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 67753159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).