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

C80H72S3 — CID 165109798

About 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

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 (PubChem CID 165109798) has the molecular formula C80H72S3 and a molecular weight of 1147.77 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 165109798
• Molecular Formula: C80H72S3
• Molecular Weight: 1147.77 g/mol
• Exact Mass: 1146.59
• IUPAC Name: 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
• SMILES: [2H]c1c([2H])c(C)c([2H])c(-c2cccc3sc4cccc(C(C)(C)C)c4c23)c1[2H].[2H]c1c([2H])c([2H])c(-c2cccc3sc4ccc(-c5c([2H])c([2H])c(C)c([2H])c5[2H])c(C(C)(C)C)c4c23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2cccc3sc4ccc(-c5ccccc5)c(C(C)(C)C)c4c23)c([2H])c1[2H]
• InChI: InChI=1S/C29H26S.C28H24S.C23H22S/c1-19-13-15-21(16-14-19)23-17-18-25-27(28(23)29(2,3)4)26-22(11-8-12-24(26)30-25)20-9-6-5-7-10-20;1-28(2,3)27-22(20-13-8-5-9-14-20)17-18-24-26(27)25-21(15-10-16-23(25)29-24)19-11-6-4-7-12-19;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/h5-18H,1-4H3;4-18H,1-3H3;5-14H,1-4H3/i5D,6D,7D,9D,10D,13D,14D,15D,16D;4D,6D,7D,11D,12D;5D,8D,9D,14D
• InChIKey: ZTIDXGYQEZYXLN-BKOZSAHDSA-N
• XLogP: 25.01
• TPSA: 0.00 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1147.77
LogP ≤ 5	25.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [2H]c1c([2H])c(C)c([2H])c(-c2cccc3sc4cccc(C(C)(C)C)c4c23)c1[2H].[2H]c1c([2H])c([2H])c(-c2cccc3sc4ccc(-c5c([2H])c([2H])c(C)c([2H])c5[2H])c(C(C)(C)C)c4c23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2cccc3sc4ccc(-c5ccccc5)c(C(C)(C)C)c4c23)c([2H])c1[2H].

What is the InChIKey of 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?

The InChIKey is ZTIDXGYQEZYXLN-BKOZSAHDSA-N. The full InChI is InChI=1S/C29H26S.C28H24S.C23H22S/c1-19-13-15-21(16-14-19)23-17-18-25-27(28(23)29(2,3)4)26-22(11-8-12-24(26)30-25)20-9-6-5-7-10-20;1-28(2,3)27-22(20-13-8-5-9-14-20)17-18-24-26(27)25-21(15-10-16-23(25)29-24)19-11-6-4-7-12-19;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/h5-18H,1-4H3;4-18H,1-3H3;5-14H,1-4H3/i5D,6D,7D,9D,10D,13D,14D,15D,16D;4D,6D,7D,11D,12D;5D,8D,9D,14D.

What are the key properties of 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?

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 has a molecular weight of 1147.77 g/mol, XLogP of 25.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 165109798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).