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

C105H114O2S2 — CID 159155689

IUPAC1-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
SMILESCC(C)(C)c1cc(-c2cccc3c2oc2c(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].[2H]c1c([2H])c([2H])c(-c2cccc3c2sc2c(C(C)(C)C)cccc23)c([2H])c1[2H]
InChIInChI=1S/2C30H36O.C23H22S.C22H20S/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;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;1-22(2,3)19-14-8-13-18-17-12-7-11-16(20(17)23-21(18)19)15-9-5-4-6-10-15/h2*10-18H,1-9H3;5-14H,1-4H3;4-14H,1-3H3/i;;5D,8D,9D,14D;4D,5D,6D,9D,10D
InChIKeyKJWAZAWYCMSXDH-VOIIMHKJSA-N
MW1481.25 g/mol
LogP32.64
Rot. Bonds4

About 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

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 (PubChem CID 159155689) has the molecular formula C105H114O2S2 and a molecular weight of 1481.25 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-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophene;1-tert-butyl-9-(2,3,4,6-tetradeuterio-5-methylphenyl)dibenzothiophene.

Molecular Properties

Compound Name1-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
PubChem CID159155689
Molecular FormulaC105H114O2S2
Molecular Weight1481.25 g/mol
Exact Mass1479.88
IUPAC Name1-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
SMILESCC(C)(C)c1cc(-c2cccc3c2oc2c(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].[2H]c1c([2H])c([2H])c(-c2cccc3c2sc2c(C(C)(C)C)cccc23)c([2H])c1[2H]
InChIInChI=1S/2C30H36O.C23H22S.C22H20S/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;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;1-22(2,3)19-14-8-13-18-17-12-7-11-16(20(17)23-21(18)19)15-9-5-4-6-10-15/h2*10-18H,1-9H3;5-14H,1-4H3;4-14H,1-3H3/i;;5D,8D,9D,14D;4D,5D,6D,9D,10D
InChIKeyKJWAZAWYCMSXDH-VOIIMHKJSA-N
XLogP32.64
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001481.25
LogP ≤ 532.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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;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-9-(2,3,4,5,6-pentadeuteriophenyl)-2-phenyldibenzothiophene;1-tert-butyl-9-(2,3,4,5,6-pentadeuteriophenyl)-2-(2,3,5,6-tetradeuterio-4-methylphenyl)dibenzothiophene;1-tert-butyl-9-(2,3,4,6-tetradeuterio-5-methylphenyl)dibenzothiophene
CID 165109798
9-(3,5-ditert-butylphenyl)-1-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 164845206
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
1-tert-butyl-9-(3,5-ditert-butylphenyl)dibenzothiophene;1-(2-tert-butylphenyl)dibenzofuran;4-(2-tert-butylphenyl)dibenzofuran;1-(2-tert-butyl-3-phenylphenyl)dibenzofuran;4-(2-tert-butyl-3-phenylphenyl)dibenzofuran
CID 165087419
1-tert-butyl-2-(3,5-ditert-butylphenyl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 153490524
1-[2-tert-butyl-3-(9H-fluoren-4-yl)phenyl]dibenzofuran;1-(2-tert-butylphenyl)dibenzothiophene;4-(2-tert-butylphenyl)dibenzothiophene;1-(2-tert-butyl-3-phenylphenyl)dibenzothiophene;4-(2-tert-butyl-3-phenylphenyl)dibenzothiophene;1-[2-tert-butyl-3-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]dibenzothiophene;4-[2-tert-butyl-3-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]dibenzothiophene
CID 165089400
1,2,3,4,5,6,7,8-octadeuterio-9-[4-[1,2,3,7,8,9-hexadeuterio-6-(4-phenylphenyl)dibenzofuran-4-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]carbazole;2-(2,3,4,6-tetradeuterio-5-dibenzothiophen-4-ylphenyl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-1,3,5-triazine;2-[2,3,4,6-tetradeuterio-5-(6,8-diphenyldibenzofuran-4-yl)phenyl]-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
CID 165077987
6-tert-butyl-[1]benzofuro[2,3-b]pyridine;4-tert-butyl-6-phenyldibenzofuran;6-tert-butyl-1-phenyldibenzofuran;6-tert-butyl-2-phenyldibenzofuran;6-tert-butyl-3-phenyldibenzofuran;4-tert-butyl-6-phenyldibenzothiophene;6-tert-butyl-1-phenyldibenzothiophene;6-tert-butyl-2-phenyldibenzothiophene;6-tert-butyl-3-phenyldibenzothiophene;methane
CID 158591449
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

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-(2,3,4,5,6-pentadeuteriophenyl)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-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophene;1-tert-butyl-9-(2,3,4,6-tetradeuterio-5-methylphenyl)dibenzothiophene (CID 159155689) is 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.
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-(2,3,4,5,6-pentadeuteriophenyl)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-(2,3,4,5,6-pentadeuteriophenyl)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(-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].[2H]c1c([2H])c([2H])c(-c2cccc3c2sc2c(C(C)(C)C)cccc23)c([2H])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-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophene;1-tert-butyl-9-(2,3,4,6-tetradeuterio-5-methylphenyl)dibenzothiophene?
The InChIKey is KJWAZAWYCMSXDH-VOIIMHKJSA-N. The full InChI is InChI=1S/2C30H36O.C23H22S.C22H20S/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;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;1-22(2,3)19-14-8-13-18-17-12-7-11-16(20(17)23-21(18)19)15-9-5-4-6-10-15/h2*10-18H,1-9H3;5-14H,1-4H3;4-14H,1-3H3/i;;5D,8D,9D,14D;4D,5D,6D,9D,10D.
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-(2,3,4,5,6-pentadeuteriophenyl)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-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophene;1-tert-butyl-9-(2,3,4,6-tetradeuterio-5-methylphenyl)dibenzothiophene has a molecular weight of 1481.25 g/mol, XLogP of 32.64, 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-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophene;1-tert-butyl-9-(2,3,4,6-tetradeuterio-5-methylphenyl)dibenzothiophene is sourced from PubChem (CID 159155689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).