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

C113H130O2S2 — CID 165007915

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

1-tert-butyl-9-(3,5-ditert-butylphenyl)dibenzofuran;4-tert-butyl-6-(3,5-ditert-butylphenyl)dibenzofuran;4-tert-butyl-6-(3,5-ditert-butylphenyl)dibenzothiophene;1-tert-butyl-9-(2,3,4,6-tetradeuterio-5-methylphenyl)dibenzothiophene (PubChem CID 165007915) has the molecular formula C113H130O2S2 and a molecular weight of 1588.44 g/mol. Its IUPAC name is 1-tert-butyl-9-(3,5-ditert-butylphenyl)dibenzofuran;4-tert-butyl-6-(3,5-ditert-butylphenyl)dibenzofuran;4-tert-butyl-6-(3,5-ditert-butylphenyl)dibenzothiophene;1-tert-butyl-9-(2,3,4,6-tetradeuterio-5-methylphenyl)dibenzothiophene.

Molecular Properties

• Compound Name: 1-tert-butyl-9-(3,5-ditert-butylphenyl)dibenzofuran;4-tert-butyl-6-(3,5-ditert-butylphenyl)dibenzofuran;4-tert-butyl-6-(3,5-ditert-butylphenyl)dibenzothiophene;1-tert-butyl-9-(2,3,4,6-tetradeuterio-5-methylphenyl)dibenzothiophene
• PubChem CID: 165007915
• Molecular Formula: C113H130O2S2
• Molecular Weight: 1588.44 g/mol
• Exact Mass: 1586.98
• IUPAC Name: 1-tert-butyl-9-(3,5-ditert-butylphenyl)dibenzofuran;4-tert-butyl-6-(3,5-ditert-butylphenyl)dibenzofuran;4-tert-butyl-6-(3,5-ditert-butylphenyl)dibenzothiophene;1-tert-butyl-9-(2,3,4,6-tetradeuterio-5-methylphenyl)dibenzothiophene
• SMILES: CC(C)(C)c1cc(-c2cccc3c2oc2c(C(C)(C)C)cccc23)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2cccc3c2sc2c(C(C)(C)C)cccc23)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2cccc3oc4cccc(C(C)(C)C)c4c23)cc(C(C)(C)C)c1.[2H]c1c([2H])c(C)c([2H])c(-c2cccc3sc4cccc(C(C)(C)C)c4c23)c1[2H]
• InChI: InChI=1S/2C30H36O.C30H36S.C23H22S/c1-28(2,3)20-16-19(17-21(18-20)29(4,5)6)22-12-10-14-24-26(22)27-23(30(7,8)9)13-11-15-25(27)31-24;2*1-28(2,3)20-16-19(17-21(18-20)29(4,5)6)22-12-10-13-23-24-14-11-15-25(30(7,8)9)27(24)31-26(22)23;1-15-8-5-9-16(14-15)17-10-6-12-19-21(17)22-18(23(2,3)4)11-7-13-20(22)24-19/h3*10-18H,1-9H3;5-14H,1-4H3/i;;;5D,8D,9D,14D
• InChIKey: JGDFTLOMKUPOHL-YDHMGRMXSA-N
• XLogP: 35.23
• TPSA: 26.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1588.44
LogP ≤ 5	35.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-tert-butyl-9-(3,5-ditert-butylphenyl)dibenzofuran;4-tert-butyl-6-(3,5-ditert-butylphenyl)dibenzofuran;4-tert-butyl-6-(3,5-ditert-butylphenyl)dibenzothiophene;1-tert-butyl-9-(2,3,4,6-tetradeuterio-5-methylphenyl)dibenzothiophene (CID 165007915) is 1-tert-butyl-9-(3,5-ditert-butylphenyl)dibenzofuran;4-tert-butyl-6-(3,5-ditert-butylphenyl)dibenzofuran;4-tert-butyl-6-(3,5-ditert-butylphenyl)dibenzothiophene;1-tert-butyl-9-(2,3,4,6-tetradeuterio-5-methylphenyl)dibenzothiophene.

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

The canonical SMILES for 1-tert-butyl-9-(3,5-ditert-butylphenyl)dibenzofuran;4-tert-butyl-6-(3,5-ditert-butylphenyl)dibenzofuran;4-tert-butyl-6-(3,5-ditert-butylphenyl)dibenzothiophene;1-tert-butyl-9-(2,3,4,6-tetradeuterio-5-methylphenyl)dibenzothiophene is CC(C)(C)c1cc(-c2cccc3c2oc2c(C(C)(C)C)cccc23)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2cccc3c2sc2c(C(C)(C)C)cccc23)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2cccc3oc4cccc(C(C)(C)C)c4c23)cc(C(C)(C)C)c1.[2H]c1c([2H])c(C)c([2H])c(-c2cccc3sc4cccc(C(C)(C)C)c4c23)c1[2H].

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

The InChIKey is JGDFTLOMKUPOHL-YDHMGRMXSA-N. The full InChI is InChI=1S/2C30H36O.C30H36S.C23H22S/c1-28(2,3)20-16-19(17-21(18-20)29(4,5)6)22-12-10-14-24-26(22)27-23(30(7,8)9)13-11-15-25(27)31-24;2*1-28(2,3)20-16-19(17-21(18-20)29(4,5)6)22-12-10-13-23-24-14-11-15-25(30(7,8)9)27(24)31-26(22)23;1-15-8-5-9-16(14-15)17-10-6-12-19-21(17)22-18(23(2,3)4)11-7-13-20(22)24-19/h3*10-18H,1-9H3;5-14H,1-4H3/i;;;5D,8D,9D,14D.

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

1-tert-butyl-9-(3,5-ditert-butylphenyl)dibenzofuran;4-tert-butyl-6-(3,5-ditert-butylphenyl)dibenzofuran;4-tert-butyl-6-(3,5-ditert-butylphenyl)dibenzothiophene;1-tert-butyl-9-(2,3,4,6-tetradeuterio-5-methylphenyl)dibenzothiophene has a molecular weight of 1588.44 g/mol, XLogP of 35.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-9-(3,5-ditert-butylphenyl)dibenzofuran;4-tert-butyl-6-(3,5-ditert-butylphenyl)dibenzofuran;4-tert-butyl-6-(3,5-ditert-butylphenyl)dibenzothiophene;1-tert-butyl-9-(2,3,4,6-tetradeuterio-5-methylphenyl)dibenzothiophene is sourced from PubChem (CID 165007915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).