3-tert-butyl-7-phenyldibenzothiophene

C22H20S — CID 138708120

IUPAC3-tert-butyl-7-phenyldibenzothiophene
SMILESCC(C)(C)c1ccc2c(c1)sc1cc(-c3ccccc3)ccc12
InChIInChI=1S/C22H20S/c1-22(2,3)17-10-12-19-18-11-9-16(15-7-5-4-6-8-15)13-20(18)23-21(19)14-17/h4-14H,1-3H3
InChIKeyZXNCFMRDLKWUOR-UHFFFAOYSA-N
MW316.47 g/mol
LogP7.02
Rot. Bonds1

About 3-tert-butyl-7-phenyldibenzothiophene

3-tert-butyl-7-phenyldibenzothiophene (PubChem CID 138708120) has the molecular formula C22H20S and a molecular weight of 316.47 g/mol. Its IUPAC name is 3-tert-butyl-7-phenyldibenzothiophene.

Molecular Properties

Compound Name3-tert-butyl-7-phenyldibenzothiophene
PubChem CID138708120
Molecular FormulaC22H20S
Molecular Weight316.47 g/mol
Exact Mass316.13
IUPAC Name3-tert-butyl-7-phenyldibenzothiophene
SMILESCC(C)(C)c1ccc2c(c1)sc1cc(-c3ccccc3)ccc12
InChIInChI=1S/C22H20S/c1-22(2,3)17-10-12-19-18-11-9-16(15-7-5-4-6-8-15)13-20(18)23-21(19)14-17/h4-14H,1-3H3
InChIKeyZXNCFMRDLKWUOR-UHFFFAOYSA-N
XLogP7.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.47
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-tert-butyl-3-(8-tert-butyldibenzothiophen-3-yl)dibenzothiophene
CID 166787812
3-tert-butyl-7-(2-iodopropan-2-yl)dibenzothiophene
CID 167162673
2,4-diphenyl-6-(7-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 154624619
N,4-diphenyl-N-[4-(7-phenyldibenzothiophen-3-yl)phenyl]aniline
CID 118186820
2,4-diphenyl-6-[7-[4-(4-phenylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 169059274
tert-butylbenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;1-tert-butyl-3-(3-phenylphenyl)benzene;1-tert-butyl-3-(4-phenylphenyl)benzene;1-tert-butyl-4-(3-phenylphenyl)benzene;1-tert-butyl-4-(4-phenylphenyl)benzene;1,4-ditert-butylbenzene
CID 162095144
2,7-bis[4-(4-tert-butylphenyl)phenyl]-9,10-diphenylanthracene
CID 59745944
2-(4-tert-butylphenyl)-8-[6-(3-phenylphenyl)-9,10-di(propan-2-yl)anthracen-2-yl]dibenzothiophene
CID 90262346
2,4-diphenyl-6-[7-[3-(3-phenylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 154624639
2-[7-(3,5-diphenylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 166952939
2-[3-[10-(4-tert-butylphenyl)-9-phenylanthracen-2-yl]phenyl]dibenzothiophene;2-[3-[10-(4-methylphenyl)-9-phenylanthracen-2-yl]phenyl]dibenzothiophene;2-[3-[10-phenyl-9-(3-phenylphenyl)anthracen-2-yl]phenyl]dibenzothiophene
CID 160759480
9-tert-butylnaphtho[1,2-b][1]benzothiole
CID 161246304

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-phenyldibenzothiophene?
The IUPAC name of 3-tert-butyl-7-phenyldibenzothiophene (CID 138708120) is 3-tert-butyl-7-phenyldibenzothiophene.
What is the SMILES notation for 3-tert-butyl-7-phenyldibenzothiophene?
The canonical SMILES for 3-tert-butyl-7-phenyldibenzothiophene is CC(C)(C)c1ccc2c(c1)sc1cc(-c3ccccc3)ccc12.
What is the InChIKey of 3-tert-butyl-7-phenyldibenzothiophene?
The InChIKey is ZXNCFMRDLKWUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20S/c1-22(2,3)17-10-12-19-18-11-9-16(15-7-5-4-6-8-15)13-20(18)23-21(19)14-17/h4-14H,1-3H3.
What are the key properties of 3-tert-butyl-7-phenyldibenzothiophene?
3-tert-butyl-7-phenyldibenzothiophene has a molecular weight of 316.47 g/mol, XLogP of 7.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-phenyldibenzothiophene is sourced from PubChem (CID 138708120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).