9-(3,5-ditert-butylphenyl)-1-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran

C33H34O — CID 164845206

IUPAC9-(3,5-ditert-butylphenyl)-1-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3oc4cccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c4c3c2C)c([2H])c1[2H]
InChIInChI=1S/C33H34O/c1-21-26(22-12-9-8-10-13-22)16-17-29-30(21)31-27(14-11-15-28(31)34-29)23-18-24(32(2,3)4)20-25(19-23)33(5,6)7/h8-20H,1-7H3/i8D,9D,10D,12D,13D
InChIKeyJXOYFYMHHTXBHS-NTYGELGWSA-N
MW451.66 g/mol
LogP9.82
Rot. Bonds2

About 9-(3,5-ditert-butylphenyl)-1-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran

9-(3,5-ditert-butylphenyl)-1-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (PubChem CID 164845206) has the molecular formula C33H34O and a molecular weight of 451.66 g/mol. Its IUPAC name is 9-(3,5-ditert-butylphenyl)-1-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

Molecular Properties

Compound Name9-(3,5-ditert-butylphenyl)-1-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
PubChem CID164845206
Molecular FormulaC33H34O
Molecular Weight451.66 g/mol
Exact Mass451.29
IUPAC Name9-(3,5-ditert-butylphenyl)-1-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3oc4cccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c4c3c2C)c([2H])c1[2H]
InChIInChI=1S/C33H34O/c1-21-26(22-12-9-8-10-13-22)16-17-29-30(21)31-27(14-11-15-28(31)34-29)23-18-24(32(2,3)4)20-25(19-23)33(5,6)7/h8-20H,1-7H3/i8D,9D,10D,12D,13D
InChIKeyJXOYFYMHHTXBHS-NTYGELGWSA-N
XLogP9.82
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.66
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-tert-butyl-2-(3,5-ditert-butylphenyl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 153490524
1-tert-butyl-9-(3,5-ditert-butylphenyl)-2-(2,3,4,6-tetradeuterio-5-methylphenyl)dibenzofuran
CID 159069559
1-tert-butyl-2-(3,5-ditert-butylphenyl)-9-phenyldibenzofuran
CID 146579183
1-tert-butyl-9-(3,5-ditert-butylphenyl)-2-phenyldibenzofuran
CID 146579029
4-tert-butyl-5-(3,5-ditert-butylphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole
CID 158612142
1-tert-butyl-9-(3,5-ditert-butylphenyl)dibenzofuran;4-tert-butyl-6-(3,5-ditert-butylphenyl)dibenzofuran;4-tert-butyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophene;1-tert-butyl-9-(2,3,4,6-tetradeuterio-5-methylphenyl)dibenzothiophene
CID 159155689
1-tert-butyl-2-(3,5-ditert-butylphenyl)-9-phenyldibenzofuran;1-tert-butyl-2,9-diphenyldibenzofuran;1-tert-butyl-9-phenyldibenzofuran;9-(1-tert-butyl-9-phenyldibenzofuran-2-yl)carbazole;1-tert-butyl-9-phenyl-2-(2,3,4,6-tetradeuterio-5-methylphenyl)dibenzofuran;1,2-ditert-butyl-9-phenyldibenzofuran
CID 165096728
3-(3,5-ditert-butylphenyl)-4-methyldibenzofuran
CID 164845409
1-(6-naphthalen-1-ylpyren-1-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 170658088
2-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 168769693
1-[2-tert-butyl-3-(3,5-ditert-butylphenyl)phenyl]dibenzofuran;4-[2-tert-butyl-3-(3,5-ditert-butylphenyl)phenyl]dibenzofuran;1-(2-tert-butyl-3-phenylphenyl)dibenzofuran;4-(2-tert-butyl-3-phenylphenyl)dibenzofuran;1-[2-tert-butyl-3-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]dibenzofuran;4-[2-tert-butyl-3-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]dibenzofuran
CID 158026718
N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[2-(3,5-ditert-butylphenyl)phenyl]dibenzofuran-2-amine
CID 170296496

Frequently Asked Questions

What is the IUPAC name of 9-(3,5-ditert-butylphenyl)-1-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?
The IUPAC name of 9-(3,5-ditert-butylphenyl)-1-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (CID 164845206) is 9-(3,5-ditert-butylphenyl)-1-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.
What is the SMILES notation for 9-(3,5-ditert-butylphenyl)-1-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?
The canonical SMILES for 9-(3,5-ditert-butylphenyl)-1-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is [2H]c1c([2H])c([2H])c(-c2ccc3oc4cccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c4c3c2C)c([2H])c1[2H].
What is the InChIKey of 9-(3,5-ditert-butylphenyl)-1-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?
The InChIKey is JXOYFYMHHTXBHS-NTYGELGWSA-N. The full InChI is InChI=1S/C33H34O/c1-21-26(22-12-9-8-10-13-22)16-17-29-30(21)31-27(14-11-15-28(31)34-29)23-18-24(32(2,3)4)20-25(19-23)33(5,6)7/h8-20H,1-7H3/i8D,9D,10D,12D,13D.
What are the key properties of 9-(3,5-ditert-butylphenyl)-1-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?
9-(3,5-ditert-butylphenyl)-1-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran has a molecular weight of 451.66 g/mol, XLogP of 9.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,5-ditert-butylphenyl)-1-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is sourced from PubChem (CID 164845206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).