2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-propan-2-ylphenol

C33H48N2O2 — CID 137091613

About 2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-propan-2-ylphenol

2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-propan-2-ylphenol (PubChem CID 137091613) has the molecular formula C33H48N2O2 and a molecular weight of 504.76 g/mol. Its IUPAC name is 2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-propan-2-ylphenol.

Molecular Properties

• Compound Name: 2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-propan-2-ylphenol
• PubChem CID: 137091613
• Molecular Formula: C33H48N2O2
• Molecular Weight: 504.76 g/mol
• Exact Mass: 504.37
• IUPAC Name: 2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-propan-2-ylphenol
• SMILES: CC(C)c1cc(/C=N/C2CCCC2/N=C/c2cc(C(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C33H48N2O2/c1-20(2)22-14-24(30(36)26(16-22)32(5,6)7)18-34-28-12-11-13-29(28)35-19-25-15-23(21(3)4)17-27(31(25)37)33(8,9)10/h14-21,28-29,36-37H,11-13H2,1-10H3/b34-18+,35-19+
• InChIKey: AHJZAVXKTRHASW-WKCPDWHCSA-N
• XLogP: 8.40
• TPSA: 65.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.76
LogP ≤ 5	8.40
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-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-propan-2-ylphenol?

The IUPAC name of 2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-propan-2-ylphenol (CID 137091613) is 2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-propan-2-ylphenol.

What is the SMILES notation for 2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-propan-2-ylphenol?

The canonical SMILES for 2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-propan-2-ylphenol is CC(C)c1cc(/C=N/C2CCCC2/N=C/c2cc(C(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-propan-2-ylphenol?

The InChIKey is AHJZAVXKTRHASW-WKCPDWHCSA-N. The full InChI is InChI=1S/C33H48N2O2/c1-20(2)22-14-24(30(36)26(16-22)32(5,6)7)18-34-28-12-11-13-29(28)35-19-25-15-23(21(3)4)17-27(31(25)37)33(8,9)10/h14-21,28-29,36-37H,11-13H2,1-10H3/b34-18+,35-19+.

What are the key properties of 2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-propan-2-ylphenol?

2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-propan-2-ylphenol has a molecular weight of 504.76 g/mol, XLogP of 8.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-propan-2-ylphenol is sourced from PubChem (CID 137091613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).