2,4-ditert-butyl-6-[[2-(4-dibenzofuran-4-yl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol;3,5-ditert-butyl-2-hydroxybenzaldehyde

C55H58N2O5 — CID 160889604

About 2,4-ditert-butyl-6-[[2-(4-dibenzofuran-4-yl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol;3,5-ditert-butyl-2-hydroxybenzaldehyde

2,4-ditert-butyl-6-[[2-(4-dibenzofuran-4-yl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol;3,5-ditert-butyl-2-hydroxybenzaldehyde (PubChem CID 160889604) has the molecular formula C55H58N2O5 and a molecular weight of 827.08 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[2-(4-dibenzofuran-4-yl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol;3,5-ditert-butyl-2-hydroxybenzaldehyde.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[[2-(4-dibenzofuran-4-yl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol;3,5-ditert-butyl-2-hydroxybenzaldehyde
• PubChem CID: 160889604
• Molecular Formula: C55H58N2O5
• Molecular Weight: 827.08 g/mol
• Exact Mass: 826.43
• IUPAC Name: 2,4-ditert-butyl-6-[[2-(4-dibenzofuran-4-yl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol;3,5-ditert-butyl-2-hydroxybenzaldehyde
• SMILES: CC(C)(C)c1cc(/C=N\c2ccccc2-c2nc3c(-c4cccc5c4oc4ccccc45)cccc3o2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(C=O)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C40H36N2O3.C15H22O2/c1-39(2,3)25-21-24(36(43)31(22-25)40(4,5)6)23-41-32-18-9-7-14-30(32)38-42-35-27(15-12-20-34(35)45-38)29-17-11-16-28-26-13-8-10-19-33(26)44-37(28)29;1-14(2,3)11-7-10(9-16)13(17)12(8-11)15(4,5)6/h7-23,43H,1-6H3;7-9,17H,1-6H3/b41-23-
• InChIKey: SOBYYQILRWGNCY-DKOFRRIHSA-N
• XLogP: 14.91
• TPSA: 109.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.08
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[2-(4-dibenzofuran-4-yl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol;3,5-ditert-butyl-2-hydroxybenzaldehyde?

The IUPAC name of 2,4-ditert-butyl-6-[[2-(4-dibenzofuran-4-yl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol;3,5-ditert-butyl-2-hydroxybenzaldehyde (CID 160889604) is 2,4-ditert-butyl-6-[[2-(4-dibenzofuran-4-yl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol;3,5-ditert-butyl-2-hydroxybenzaldehyde.

What is the SMILES notation for 2,4-ditert-butyl-6-[[2-(4-dibenzofuran-4-yl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol;3,5-ditert-butyl-2-hydroxybenzaldehyde?

The canonical SMILES for 2,4-ditert-butyl-6-[[2-(4-dibenzofuran-4-yl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol;3,5-ditert-butyl-2-hydroxybenzaldehyde is CC(C)(C)c1cc(/C=N\c2ccccc2-c2nc3c(-c4cccc5c4oc4ccccc45)cccc3o2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(C=O)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 2,4-ditert-butyl-6-[[2-(4-dibenzofuran-4-yl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol;3,5-ditert-butyl-2-hydroxybenzaldehyde?

The InChIKey is SOBYYQILRWGNCY-DKOFRRIHSA-N. The full InChI is InChI=1S/C40H36N2O3.C15H22O2/c1-39(2,3)25-21-24(36(43)31(22-25)40(4,5)6)23-41-32-18-9-7-14-30(32)38-42-35-27(15-12-20-34(35)45-38)29-17-11-16-28-26-13-8-10-19-33(26)44-37(28)29;1-14(2,3)11-7-10(9-16)13(17)12(8-11)15(4,5)6/h7-23,43H,1-6H3;7-9,17H,1-6H3/b41-23-;.

What are the key properties of 2,4-ditert-butyl-6-[[2-(4-dibenzofuran-4-yl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol;3,5-ditert-butyl-2-hydroxybenzaldehyde?

2,4-ditert-butyl-6-[[2-(4-dibenzofuran-4-yl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol;3,5-ditert-butyl-2-hydroxybenzaldehyde has a molecular weight of 827.08 g/mol, XLogP of 14.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[[2-(4-dibenzofuran-4-yl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol;3,5-ditert-butyl-2-hydroxybenzaldehyde is sourced from PubChem (CID 160889604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).