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

C40H60N2O2 — CID 136791974

About 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

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 (PubChem CID 136791974) has the molecular formula C40H60N2O2 and a molecular weight of 600.93 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 136791974
• Molecular Formula: C40H60N2O2
• Molecular Weight: 600.93 g/mol
• Exact Mass: 600.47
• IUPAC Name: 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
• SMILES: CC(C)(C)c1cc(/C=N\C[C@]2(/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)CC[C@H]3C[C@@H]2C3(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C40H60N2O2/c1-35(2,3)28-17-25(33(43)30(19-28)37(7,8)9)22-41-24-40(16-15-27-21-32(40)39(27,13)14)42-23-26-18-29(36(4,5)6)20-31(34(26)44)38(10,11)12/h17-20,22-23,27,32,43-44H,15-16,21,24H2,1-14H3/b41-22-,42-23+/t27-,32+,40+/m0/s1
• InChIKey: QZTYCWKZYGAQHI-RORBOCHASA-N
• XLogP: 10.02
• TPSA: 65.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.93
LogP ≤ 5	10.02
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-[[(1R,2S,5S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyliminomethyl]phenol?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)c1cc(/C=N\C[C@]2(/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)CC[C@H]3C[C@@H]2C3(C)C)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 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?

The InChIKey is QZTYCWKZYGAQHI-RORBOCHASA-N. The full InChI is InChI=1S/C40H60N2O2/c1-35(2,3)28-17-25(33(43)30(19-28)37(7,8)9)22-41-24-40(16-15-27-21-32(40)39(27,13)14)42-23-26-18-29(36(4,5)6)20-31(34(26)44)38(10,11)12/h17-20,22-23,27,32,43-44H,15-16,21,24H2,1-14H3/b41-22-,42-23+/t27-,32+,40+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 600.93 g/mol, XLogP of 10.02, 5 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-[[(1R,2S,5S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyliminomethyl]phenol is sourced from PubChem (CID 136791974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).