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

C36H40O — CID 153490524

IUPAC1-tert-butyl-2-(3,5-ditert-butylphenyl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3oc4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c(C(C)(C)C)c4c23)c([2H])c1[2H]
InChIInChI=1S/C36H40O/c1-34(2,3)25-20-24(21-26(22-25)35(4,5)6)28-18-19-30-32(33(28)36(7,8)9)31-27(16-13-17-29(31)37-30)23-14-11-10-12-15-23/h10-22H,1-9H3/i10D,11D,12D,14D,15D
InChIKeySEFPVEMJFYKDDG-IEQXBLEFSA-N
MW493.75 g/mol
LogP10.81
Rot. Bonds2

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

1-tert-butyl-2-(3,5-ditert-butylphenyl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (PubChem CID 153490524) has the molecular formula C36H40O and a molecular weight of 493.75 g/mol. Its IUPAC name is 1-tert-butyl-2-(3,5-ditert-butylphenyl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

Molecular Properties

Compound Name1-tert-butyl-2-(3,5-ditert-butylphenyl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
PubChem CID153490524
Molecular FormulaC36H40O
Molecular Weight493.75 g/mol
Exact Mass493.34
IUPAC Name1-tert-butyl-2-(3,5-ditert-butylphenyl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3oc4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c(C(C)(C)C)c4c23)c([2H])c1[2H]
InChIInChI=1S/C36H40O/c1-34(2,3)25-20-24(21-26(22-25)35(4,5)6)28-18-19-30-32(33(28)36(7,8)9)31-27(16-13-17-29(31)37-30)23-14-11-10-12-15-23/h10-22H,1-9H3/i10D,11D,12D,14D,15D
InChIKeySEFPVEMJFYKDDG-IEQXBLEFSA-N
XLogP10.81
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.75
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

9-(3,5-ditert-butylphenyl)-1-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 164845206
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-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
1-tert-butyl-2-(3,5-ditert-butylphenyl)-9-phenyldibenzofuran;9-(4-tert-butylphenyl)carbazole;9-(1-tert-butyl-9-phenyldibenzofuran-2-yl)carbazole;1-tert-butyl-9-phenyl-2-(2,3,4,6-tetradeuterio-5-methylphenyl)dibenzofuran;3,6-ditert-butyl-9-(1-tert-butyl-9-phenyldibenzofuran-2-yl)carbazole;1,2-ditert-butyl-9-phenyldibenzofuran;methane
CID 158466026
2-tert-butyl-5,19-diphenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene;4-tert-butyl-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran;1-tert-butyl-2-phenyldibenzofuran;4-tert-butyl-3-phenyldibenzofuran;1-tert-butyl-2-phenyldibenzothiophene;4-tert-butyl-3-phenyldibenzothiophene
CID 160942218
4-tert-butyl-3,9-bis(3,5-ditert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole;4-tert-butyl-9-(3,5-ditert-butylphenyl)-3-(9H-fluoren-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole;3,4-ditert-butyl-9-(3,5-ditert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 157313147
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
4-tert-butyl-5,9-bis(3,5-ditert-butylphenyl)-3-(2,3,4,6-tetradeuterio-5-methylphenyl)carbazole;4-tert-butyl-3,5,9-tris(3,5-ditert-butylphenyl)carbazole;3,4-ditert-butyl-5,9-bis(3,5-ditert-butylphenyl)carbazole
CID 158942871
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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(3,5-ditert-butylphenyl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?
The IUPAC name of 1-tert-butyl-2-(3,5-ditert-butylphenyl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (CID 153490524) is 1-tert-butyl-2-(3,5-ditert-butylphenyl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.
What is the SMILES notation for 1-tert-butyl-2-(3,5-ditert-butylphenyl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?
The canonical SMILES for 1-tert-butyl-2-(3,5-ditert-butylphenyl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is [2H]c1c([2H])c([2H])c(-c2cccc3oc4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c(C(C)(C)C)c4c23)c([2H])c1[2H].
What is the InChIKey of 1-tert-butyl-2-(3,5-ditert-butylphenyl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?
The InChIKey is SEFPVEMJFYKDDG-IEQXBLEFSA-N. The full InChI is InChI=1S/C36H40O/c1-34(2,3)25-20-24(21-26(22-25)35(4,5)6)28-18-19-30-32(33(28)36(7,8)9)31-27(16-13-17-29(31)37-30)23-14-11-10-12-15-23/h10-22H,1-9H3/i10D,11D,12D,14D,15D.
What are the key properties of 1-tert-butyl-2-(3,5-ditert-butylphenyl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?
1-tert-butyl-2-(3,5-ditert-butylphenyl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran has a molecular weight of 493.75 g/mol, XLogP of 10.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(3,5-ditert-butylphenyl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is sourced from PubChem (CID 153490524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).