1-tert-butyl-9-(3,5-ditert-butylphenyl)-2-(2,3,4,6-tetradeuterio-5-methylphenyl)dibenzofuran

C37H42O — CID 159069559

About 1-tert-butyl-9-(3,5-ditert-butylphenyl)-2-(2,3,4,6-tetradeuterio-5-methylphenyl)dibenzofuran

1-tert-butyl-9-(3,5-ditert-butylphenyl)-2-(2,3,4,6-tetradeuterio-5-methylphenyl)dibenzofuran (PubChem CID 159069559) has the molecular formula C37H42O and a molecular weight of 506.77 g/mol. Its IUPAC name is 1-tert-butyl-9-(3,5-ditert-butylphenyl)-2-(2,3,4,6-tetradeuterio-5-methylphenyl)dibenzofuran.

Molecular Properties

• Compound Name: 1-tert-butyl-9-(3,5-ditert-butylphenyl)-2-(2,3,4,6-tetradeuterio-5-methylphenyl)dibenzofuran
• PubChem CID: 159069559
• Molecular Formula: C37H42O
• Molecular Weight: 506.77 g/mol
• Exact Mass: 506.35
• IUPAC Name: 1-tert-butyl-9-(3,5-ditert-butylphenyl)-2-(2,3,4,6-tetradeuterio-5-methylphenyl)dibenzofuran
• SMILES: [2H]c1c([2H])c(C)c([2H])c(-c2ccc3oc4cccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c4c3c2C(C)(C)C)c1[2H]
• InChI: InChI=1S/C37H42O/c1-23-13-11-14-24(19-23)29-17-18-31-33(34(29)37(8,9)10)32-28(15-12-16-30(32)38-31)25-20-26(35(2,3)4)22-27(21-25)36(5,6)7/h11-22H,1-10H3/i11D,13D,14D,19D
• InChIKey: ZMCFPFUJCGDVMF-OCAQHEHDSA-N
• XLogP: 11.12
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.77
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-9-(3,5-ditert-butylphenyl)-2-(2,3,4,6-tetradeuterio-5-methylphenyl)dibenzofuran?

The IUPAC name of 1-tert-butyl-9-(3,5-ditert-butylphenyl)-2-(2,3,4,6-tetradeuterio-5-methylphenyl)dibenzofuran (CID 159069559) is 1-tert-butyl-9-(3,5-ditert-butylphenyl)-2-(2,3,4,6-tetradeuterio-5-methylphenyl)dibenzofuran.

What is the SMILES notation for 1-tert-butyl-9-(3,5-ditert-butylphenyl)-2-(2,3,4,6-tetradeuterio-5-methylphenyl)dibenzofuran?

The canonical SMILES for 1-tert-butyl-9-(3,5-ditert-butylphenyl)-2-(2,3,4,6-tetradeuterio-5-methylphenyl)dibenzofuran is [2H]c1c([2H])c(C)c([2H])c(-c2ccc3oc4cccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c4c3c2C(C)(C)C)c1[2H].

What is the InChIKey of 1-tert-butyl-9-(3,5-ditert-butylphenyl)-2-(2,3,4,6-tetradeuterio-5-methylphenyl)dibenzofuran?

The InChIKey is ZMCFPFUJCGDVMF-OCAQHEHDSA-N. The full InChI is InChI=1S/C37H42O/c1-23-13-11-14-24(19-23)29-17-18-31-33(34(29)37(8,9)10)32-28(15-12-16-30(32)38-31)25-20-26(35(2,3)4)22-27(21-25)36(5,6)7/h11-22H,1-10H3/i11D,13D,14D,19D.

What are the key properties of 1-tert-butyl-9-(3,5-ditert-butylphenyl)-2-(2,3,4,6-tetradeuterio-5-methylphenyl)dibenzofuran?

1-tert-butyl-9-(3,5-ditert-butylphenyl)-2-(2,3,4,6-tetradeuterio-5-methylphenyl)dibenzofuran has a molecular weight of 506.77 g/mol, XLogP of 11.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-9-(3,5-ditert-butylphenyl)-2-(2,3,4,6-tetradeuterio-5-methylphenyl)dibenzofuran is sourced from PubChem (CID 159069559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).