bis[3-tert-butyl-5-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl] heptanedioate

C71H100N4O8 — CID 136908585

About bis[3-tert-butyl-5-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl] heptanedioate

bis[3-tert-butyl-5-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl] heptanedioate (PubChem CID 136908585) has the molecular formula C71H100N4O8 and a molecular weight of 1137.60 g/mol. Its IUPAC name is bis[3-tert-butyl-5-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl] heptanedioate.

Molecular Properties

• Compound Name: bis[3-tert-butyl-5-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl] heptanedioate
• PubChem CID: 136908585
• Molecular Formula: C71H100N4O8
• Molecular Weight: 1137.60 g/mol
• Exact Mass: 1136.75
• IUPAC Name: bis[3-tert-butyl-5-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl] heptanedioate
• SMILES: CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C\c2cc(OC(=O)CCCCCC(=O)Oc3cc(/C=N/[C@@H]4CCCC[C@H]4/N=C/c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)c(O)c(C(C)(C)C)c3)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C71H100N4O8/c1-66(2,3)48-32-44(62(78)52(36-48)68(7,8)9)40-72-56-26-22-24-28-58(56)74-42-46-34-50(38-54(64(46)80)70(13,14)15)82-60(76)30-20-19-21-31-61(77)83-51-35-47(65(81)55(39-51)71(16,17)18)43-75-59-29-25-23-27-57(59)73-41-45-33-49(67(4,5)6)37-53(63(45)79)69(10,11)12/h32-43,56-59,78-81H,19-31H2,1-18H3/b72-40+,73-41+,74-42-,75-43+/t56-,57-,58-,59-/m1/s1
• InChIKey: ATQNOOWSQKVVGY-KFFWXILESA-N
• XLogP: 16.45
• TPSA: 182.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.60
LogP ≤ 5	16.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[3-tert-butyl-5-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl] heptanedioate?

The IUPAC name of bis[3-tert-butyl-5-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl] heptanedioate (CID 136908585) is bis[3-tert-butyl-5-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl] heptanedioate.

What is the SMILES notation for bis[3-tert-butyl-5-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl] heptanedioate?

The canonical SMILES for bis[3-tert-butyl-5-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl] heptanedioate is CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C\c2cc(OC(=O)CCCCCC(=O)Oc3cc(/C=N/[C@@H]4CCCC[C@H]4/N=C/c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)c(O)c(C(C)(C)C)c3)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.

What is the InChIKey of bis[3-tert-butyl-5-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl] heptanedioate?

The InChIKey is ATQNOOWSQKVVGY-KFFWXILESA-N. The full InChI is InChI=1S/C71H100N4O8/c1-66(2,3)48-32-44(62(78)52(36-48)68(7,8)9)40-72-56-26-22-24-28-58(56)74-42-46-34-50(38-54(64(46)80)70(13,14)15)82-60(76)30-20-19-21-31-61(77)83-51-35-47(65(81)55(39-51)71(16,17)18)43-75-59-29-25-23-27-57(59)73-41-45-33-49(67(4,5)6)37-53(63(45)79)69(10,11)12/h32-43,56-59,78-81H,19-31H2,1-18H3/b72-40+,73-41+,74-42-,75-43+/t56-,57-,58-,59-/m1/s1.

What are the key properties of bis[3-tert-butyl-5-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl] heptanedioate?

bis[3-tert-butyl-5-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl] heptanedioate has a molecular weight of 1137.60 g/mol, XLogP of 16.45, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis[3-tert-butyl-5-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl] heptanedioate is sourced from PubChem (CID 136908585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).