2,4-ditert-butyl-6-[3-[2,6-di(propan-2-yl)phenyl]iminobutan-2-ylideneamino]phenol

C30H44N2O — CID 139199827

About 2,4-ditert-butyl-6-[3-[2,6-di(propan-2-yl)phenyl]iminobutan-2-ylideneamino]phenol

2,4-ditert-butyl-6-[3-[2,6-di(propan-2-yl)phenyl]iminobutan-2-ylideneamino]phenol (PubChem CID 139199827) has the molecular formula C30H44N2O and a molecular weight of 448.70 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[3-[2,6-di(propan-2-yl)phenyl]iminobutan-2-ylideneamino]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[3-[2,6-di(propan-2-yl)phenyl]iminobutan-2-ylideneamino]phenol
• PubChem CID: 139199827
• Molecular Formula: C30H44N2O
• Molecular Weight: 448.70 g/mol
• Exact Mass: 448.35
• IUPAC Name: 2,4-ditert-butyl-6-[3-[2,6-di(propan-2-yl)phenyl]iminobutan-2-ylideneamino]phenol
• SMILES: CC(=N\c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)/C(C)=N/c1c(C(C)C)cccc1C(C)C
• InChI: InChI=1S/C30H44N2O/c1-18(2)23-14-13-15-24(19(3)4)27(23)32-21(6)20(5)31-26-17-22(29(7,8)9)16-25(28(26)33)30(10,11)12/h13-19,33H,1-12H3/b31-20+,32-21+
• InChIKey: XSNSOLDKWNASNJ-XIBHFCPISA-N
• XLogP: 9.12
• TPSA: 44.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.70
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[3-[2,6-di(propan-2-yl)phenyl]iminobutan-2-ylideneamino]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[3-[2,6-di(propan-2-yl)phenyl]iminobutan-2-ylideneamino]phenol (CID 139199827) is 2,4-ditert-butyl-6-[3-[2,6-di(propan-2-yl)phenyl]iminobutan-2-ylideneamino]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[3-[2,6-di(propan-2-yl)phenyl]iminobutan-2-ylideneamino]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[3-[2,6-di(propan-2-yl)phenyl]iminobutan-2-ylideneamino]phenol is CC(=N\c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)/C(C)=N/c1c(C(C)C)cccc1C(C)C.

What is the InChIKey of 2,4-ditert-butyl-6-[3-[2,6-di(propan-2-yl)phenyl]iminobutan-2-ylideneamino]phenol?

The InChIKey is XSNSOLDKWNASNJ-XIBHFCPISA-N. The full InChI is InChI=1S/C30H44N2O/c1-18(2)23-14-13-15-24(19(3)4)27(23)32-21(6)20(5)31-26-17-22(29(7,8)9)16-25(28(26)33)30(10,11)12/h13-19,33H,1-12H3/b31-20+,32-21+.

What are the key properties of 2,4-ditert-butyl-6-[3-[2,6-di(propan-2-yl)phenyl]iminobutan-2-ylideneamino]phenol?

2,4-ditert-butyl-6-[3-[2,6-di(propan-2-yl)phenyl]iminobutan-2-ylideneamino]phenol has a molecular weight of 448.70 g/mol, XLogP of 9.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[3-[2,6-di(propan-2-yl)phenyl]iminobutan-2-ylideneamino]phenol is sourced from PubChem (CID 139199827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).