1-tert-butyl-3-(8-tert-butyldibenzothiophen-3-yl)dibenzothiophene

C32H30S2 — CID 166787812

IUPAC1-tert-butyl-3-(8-tert-butyldibenzothiophen-3-yl)dibenzothiophene
SMILESCC(C)(C)c1ccc2sc3cc(-c4cc(C(C)(C)C)c5c(c4)sc4ccccc45)ccc3c2c1
InChIInChI=1S/C32H30S2/c1-31(2,3)21-12-14-27-24(18-21)22-13-11-19(16-28(22)33-27)20-15-25(32(4,5)6)30-23-9-7-8-10-26(23)34-29(30)17-20/h7-18H,1-6H3
InChIKeyGAKNUMJCLJKHLM-UHFFFAOYSA-N
MW478.73 g/mol
LogP10.68
Rot. Bonds1

About 1-tert-butyl-3-(8-tert-butyldibenzothiophen-3-yl)dibenzothiophene

1-tert-butyl-3-(8-tert-butyldibenzothiophen-3-yl)dibenzothiophene (PubChem CID 166787812) has the molecular formula C32H30S2 and a molecular weight of 478.73 g/mol. Its IUPAC name is 1-tert-butyl-3-(8-tert-butyldibenzothiophen-3-yl)dibenzothiophene.

Molecular Properties

Compound Name1-tert-butyl-3-(8-tert-butyldibenzothiophen-3-yl)dibenzothiophene
PubChem CID166787812
Molecular FormulaC32H30S2
Molecular Weight478.73 g/mol
Exact Mass478.18
IUPAC Name1-tert-butyl-3-(8-tert-butyldibenzothiophen-3-yl)dibenzothiophene
SMILESCC(C)(C)c1ccc2sc3cc(-c4cc(C(C)(C)C)c5c(c4)sc4ccccc45)ccc3c2c1
InChIInChI=1S/C32H30S2/c1-31(2,3)21-12-14-27-24(18-21)22-13-11-19(16-28(22)33-27)20-15-25(32(4,5)6)30-23-9-7-8-10-26(23)34-29(30)17-20/h7-18H,1-6H3
InChIKeyGAKNUMJCLJKHLM-UHFFFAOYSA-N
XLogP10.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.73
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-tert-butyl-7-phenyldibenzothiophene
CID 138708120
2-[6-(3,5-ditert-butylphenyl)anthracen-2-yl]dibenzothiophene
CID 90262322
2-tert-butylthioxanthen-9-one
CID 15593710
1-tert-butyl-2-(6-tert-butyldibenzothiophen-3-yl)dibenzothiophene
CID 138708079
10-[3-(8-tert-butyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 88858588
7-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193342
2-(7-dibenzothiophen-2-ylpyren-2-yl)dibenzothiophene
CID 139341252
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
4,8-ditert-butyl-2-[2-(2-tert-butyldibenzothiophen-3-yl)-2-methylpropyl]dibenzothiophene
CID 170207752
(7-dibenzothiophen-3-yldibenzothiophen-1-yl)boronic acid
CID 170529242
N-dibenzothiophen-2-yl-7-(3,5-dichlorophenyl)-N-phenyldibenzothiophen-2-amine
CID 146588785
3-(3-iodophenyl)dibenzothiophene
CID 156570976

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(8-tert-butyldibenzothiophen-3-yl)dibenzothiophene?
The IUPAC name of 1-tert-butyl-3-(8-tert-butyldibenzothiophen-3-yl)dibenzothiophene (CID 166787812) is 1-tert-butyl-3-(8-tert-butyldibenzothiophen-3-yl)dibenzothiophene.
What is the SMILES notation for 1-tert-butyl-3-(8-tert-butyldibenzothiophen-3-yl)dibenzothiophene?
The canonical SMILES for 1-tert-butyl-3-(8-tert-butyldibenzothiophen-3-yl)dibenzothiophene is CC(C)(C)c1ccc2sc3cc(-c4cc(C(C)(C)C)c5c(c4)sc4ccccc45)ccc3c2c1.
What is the InChIKey of 1-tert-butyl-3-(8-tert-butyldibenzothiophen-3-yl)dibenzothiophene?
The InChIKey is GAKNUMJCLJKHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30S2/c1-31(2,3)21-12-14-27-24(18-21)22-13-11-19(16-28(22)33-27)20-15-25(32(4,5)6)30-23-9-7-8-10-26(23)34-29(30)17-20/h7-18H,1-6H3.
What are the key properties of 1-tert-butyl-3-(8-tert-butyldibenzothiophen-3-yl)dibenzothiophene?
1-tert-butyl-3-(8-tert-butyldibenzothiophen-3-yl)dibenzothiophene has a molecular weight of 478.73 g/mol, XLogP of 10.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(8-tert-butyldibenzothiophen-3-yl)dibenzothiophene is sourced from PubChem (CID 166787812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).