1-tert-butyl-2-(6-tert-butyldibenzothiophen-3-yl)dibenzothiophene

C32H30S2 — CID 138708079

IUPAC1-tert-butyl-2-(6-tert-butyldibenzothiophen-3-yl)dibenzothiophene
SMILESCC(C)(C)c1cccc2c1sc1cc(-c3ccc4sc5ccccc5c4c3C(C)(C)C)ccc12
InChIInChI=1S/C32H30S2/c1-31(2,3)24-12-9-11-22-21-15-14-19(18-27(21)34-30(22)24)20-16-17-26-28(29(20)32(4,5)6)23-10-7-8-13-25(23)33-26/h7-18H,1-6H3
InChIKeyWVIKLPVJXIWUQG-UHFFFAOYSA-N
MW478.73 g/mol
LogP10.68
Rot. Bonds1

About 1-tert-butyl-2-(6-tert-butyldibenzothiophen-3-yl)dibenzothiophene

1-tert-butyl-2-(6-tert-butyldibenzothiophen-3-yl)dibenzothiophene (PubChem CID 138708079) has the molecular formula C32H30S2 and a molecular weight of 478.73 g/mol. Its IUPAC name is 1-tert-butyl-2-(6-tert-butyldibenzothiophen-3-yl)dibenzothiophene.

Molecular Properties

Compound Name1-tert-butyl-2-(6-tert-butyldibenzothiophen-3-yl)dibenzothiophene
PubChem CID138708079
Molecular FormulaC32H30S2
Molecular Weight478.73 g/mol
Exact Mass478.18
IUPAC Name1-tert-butyl-2-(6-tert-butyldibenzothiophen-3-yl)dibenzothiophene
SMILESCC(C)(C)c1cccc2c1sc1cc(-c3ccc4sc5ccccc5c4c3C(C)(C)C)ccc12
InChIInChI=1S/C32H30S2/c1-31(2,3)24-12-9-11-22-21-15-14-19(18-27(21)34-30(22)24)20-16-17-26-28(29(20)32(4,5)6)23-10-7-8-13-25(23)33-26/h7-18H,1-6H3
InChIKeyWVIKLPVJXIWUQG-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

1-tert-butyl-8-(8-tert-butylnaphtho[2,1-b][1]benzothiol-9-yl)naphtho[2,3-b][1]benzothiole
CID 167088727
1-tert-butyl-6-(3-phenylphenyl)dibenzothiophene
CID 164821799
17-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 122425970
1-tert-butyl-3-(8-tert-butyldibenzothiophen-3-yl)dibenzothiophene
CID 166787812
4-tert-butyl-5,9-diphenylcarbazole;2-tert-butyl-5,19-diphenyl-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene;2-tert-butyl-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene;12-tert-butyl-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene;4-tert-butyl-3,5,9-triphenylcarbazole
CID 161374046
5-(10-dibenzothiophen-3-ylanthracen-9-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 122427494
4-(2-tert-butyl-3-phenylphenyl)dibenzothiophene
CID 146578977
9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 159913663
4-[2-tert-butyl-3-(3,5-ditert-butylphenyl)phenyl]dibenzothiophene
CID 146578544
6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 122427284
1-tert-butyldibenzofuran;3-tert-butyldibenzofuran;4-tert-butyldibenzofuran;1-tert-butyldibenzothiophene;2-tert-butyldibenzothiophene;3-tert-butyldibenzothiophene;4-tert-butyldibenzothiophene
CID 163769384
2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene
CID 155401257

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(6-tert-butyldibenzothiophen-3-yl)dibenzothiophene?
The IUPAC name of 1-tert-butyl-2-(6-tert-butyldibenzothiophen-3-yl)dibenzothiophene (CID 138708079) is 1-tert-butyl-2-(6-tert-butyldibenzothiophen-3-yl)dibenzothiophene.
What is the SMILES notation for 1-tert-butyl-2-(6-tert-butyldibenzothiophen-3-yl)dibenzothiophene?
The canonical SMILES for 1-tert-butyl-2-(6-tert-butyldibenzothiophen-3-yl)dibenzothiophene is CC(C)(C)c1cccc2c1sc1cc(-c3ccc4sc5ccccc5c4c3C(C)(C)C)ccc12.
What is the InChIKey of 1-tert-butyl-2-(6-tert-butyldibenzothiophen-3-yl)dibenzothiophene?
The InChIKey is WVIKLPVJXIWUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30S2/c1-31(2,3)24-12-9-11-22-21-15-14-19(18-27(21)34-30(22)24)20-16-17-26-28(29(20)32(4,5)6)23-10-7-8-13-25(23)33-26/h7-18H,1-6H3.
What are the key properties of 1-tert-butyl-2-(6-tert-butyldibenzothiophen-3-yl)dibenzothiophene?
1-tert-butyl-2-(6-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-2-(6-tert-butyldibenzothiophen-3-yl)dibenzothiophene is sourced from PubChem (CID 138708079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).