2,4-ditert-butyl-6-[[(1S,2R,4S,5R)-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-bicyclo[2.2.2]octanyl]iminomethyl]phenol

C38H56N2O2 — CID 136745931

About 2,4-ditert-butyl-6-[[(1S,2R,4S,5R)-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-bicyclo[2.2.2]octanyl]iminomethyl]phenol

2,4-ditert-butyl-6-[[(1S,2R,4S,5R)-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-bicyclo[2.2.2]octanyl]iminomethyl]phenol (PubChem CID 136745931) has the molecular formula C38H56N2O2 and a molecular weight of 572.88 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[(1S,2R,4S,5R)-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-bicyclo[2.2.2]octanyl]iminomethyl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[[(1S,2R,4S,5R)-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-bicyclo[2.2.2]octanyl]iminomethyl]phenol
• PubChem CID: 136745931
• Molecular Formula: C38H56N2O2
• Molecular Weight: 572.88 g/mol
• Exact Mass: 572.43
• IUPAC Name: 2,4-ditert-butyl-6-[[(1S,2R,4S,5R)-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-bicyclo[2.2.2]octanyl]iminomethyl]phenol
• SMILES: CC(C)(C)c1cc(/C=N/[C@@H]2C[C@@H]3CC[C@H]2C[C@H]3/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C38H56N2O2/c1-35(2,3)27-15-25(33(41)29(19-27)37(7,8)9)21-39-31-17-24-14-13-23(31)18-32(24)40-22-26-16-28(36(4,5)6)20-30(34(26)42)38(10,11)12/h15-16,19-24,31-32,41-42H,13-14,17-18H2,1-12H3/b39-21+,40-22+/t23-,24-,31+,32+/m0/s1
• InChIKey: HKTIHRROLAODBC-YHXHTSMQSA-N
• XLogP: 9.38
• TPSA: 65.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.88
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[(1S,2R,4S,5R)-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-bicyclo[2.2.2]octanyl]iminomethyl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[[(1S,2R,4S,5R)-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-bicyclo[2.2.2]octanyl]iminomethyl]phenol (CID 136745931) is 2,4-ditert-butyl-6-[[(1S,2R,4S,5R)-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-bicyclo[2.2.2]octanyl]iminomethyl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[[(1S,2R,4S,5R)-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-bicyclo[2.2.2]octanyl]iminomethyl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[[(1S,2R,4S,5R)-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-bicyclo[2.2.2]octanyl]iminomethyl]phenol is CC(C)(C)c1cc(/C=N/[C@@H]2C[C@@H]3CC[C@H]2C[C@H]3/N=C/c2cc(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-[[(1S,2R,4S,5R)-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-bicyclo[2.2.2]octanyl]iminomethyl]phenol?

The InChIKey is HKTIHRROLAODBC-YHXHTSMQSA-N. The full InChI is InChI=1S/C38H56N2O2/c1-35(2,3)27-15-25(33(41)29(19-27)37(7,8)9)21-39-31-17-24-14-13-23(31)18-32(24)40-22-26-16-28(36(4,5)6)20-30(34(26)42)38(10,11)12/h15-16,19-24,31-32,41-42H,13-14,17-18H2,1-12H3/b39-21+,40-22+/t23-,24-,31+,32+/m0/s1.

What are the key properties of 2,4-ditert-butyl-6-[[(1S,2R,4S,5R)-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-bicyclo[2.2.2]octanyl]iminomethyl]phenol?

2,4-ditert-butyl-6-[[(1S,2R,4S,5R)-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-bicyclo[2.2.2]octanyl]iminomethyl]phenol has a molecular weight of 572.88 g/mol, XLogP of 9.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[[(1S,2R,4S,5R)-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-bicyclo[2.2.2]octanyl]iminomethyl]phenol is sourced from PubChem (CID 136745931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).