4-[5-tert-butyl-2-(4-tert-butyl-2-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene

C44H38S2 — CID 66684505

IUPAC4-[5-tert-butyl-2-(4-tert-butyl-2-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
SMILESCC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2cccc3c2sc2ccccc23)c(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C44H38S2/c1-43(2,3)27-21-23-29(37(25-27)35-17-11-15-33-31-13-7-9-19-39(31)45-41(33)35)30-24-22-28(44(4,5)6)26-38(30)36-18-12-16-34-32-14-8-10-20-40(32)46-42(34)36/h7-26H,1-6H3
InChIKeyUUUQCQQGZVANOX-UHFFFAOYSA-N
MW630.92 g/mol
LogP14.02
Rot. Bonds3

About 4-[5-tert-butyl-2-(4-tert-butyl-2-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene

4-[5-tert-butyl-2-(4-tert-butyl-2-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene (PubChem CID 66684505) has the molecular formula C44H38S2 and a molecular weight of 630.92 g/mol. Its IUPAC name is 4-[5-tert-butyl-2-(4-tert-butyl-2-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene.

Molecular Properties

Compound Name4-[5-tert-butyl-2-(4-tert-butyl-2-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
PubChem CID66684505
Molecular FormulaC44H38S2
Molecular Weight630.92 g/mol
Exact Mass630.24
IUPAC Name4-[5-tert-butyl-2-(4-tert-butyl-2-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
SMILESCC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2cccc3c2sc2ccccc23)c(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C44H38S2/c1-43(2,3)27-21-23-29(37(25-27)35-17-11-15-33-31-13-7-9-19-39(31)45-41(33)35)30-24-22-28(44(4,5)6)26-38(30)36-18-12-16-34-32-14-8-10-20-40(32)46-42(34)36/h7-26H,1-6H3
InChIKeyUUUQCQQGZVANOX-UHFFFAOYSA-N
XLogP14.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.92
LogP ≤ 514.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-tert-butyl-3-(3,5-ditert-butylphenyl)phenyl]dibenzothiophene
CID 146578544
3-tert-butyl-6-dibenzothiophen-4-yl-9H-carbazole
CID 66800641
2,10-ditert-butyltetraphenylene
CID 159208403
4-(2-tert-butyl-3-phenylphenyl)dibenzothiophene
CID 146578977
4-(3-biphenylen-2-ylphenyl)dibenzothiophene
CID 172750240
4-(15-dibenzothiophen-4-yl-3-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene
CID 134428975
4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;ethane
CID 144600989
5-tert-butyl-N-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170294602
4-[4-[3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenyl]-2,5-dimethylphenyl]dibenzothiophene
CID 59386402
4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzothiophene
CID 87688457
4-[2-(2-bromophenyl)-4-chlorophenyl]dibenzothiophene
CID 139338091
4-[4-(3,5-diphenylphenyl)naphthalen-1-yl]dibenzothiophene
CID 59133620

Frequently Asked Questions

What is the IUPAC name of 4-[5-tert-butyl-2-(4-tert-butyl-2-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene?
The IUPAC name of 4-[5-tert-butyl-2-(4-tert-butyl-2-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene (CID 66684505) is 4-[5-tert-butyl-2-(4-tert-butyl-2-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene.
What is the SMILES notation for 4-[5-tert-butyl-2-(4-tert-butyl-2-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene?
The canonical SMILES for 4-[5-tert-butyl-2-(4-tert-butyl-2-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene is CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2cccc3c2sc2ccccc23)c(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 4-[5-tert-butyl-2-(4-tert-butyl-2-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene?
The InChIKey is UUUQCQQGZVANOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38S2/c1-43(2,3)27-21-23-29(37(25-27)35-17-11-15-33-31-13-7-9-19-39(31)45-41(33)35)30-24-22-28(44(4,5)6)26-38(30)36-18-12-16-34-32-14-8-10-20-40(32)46-42(34)36/h7-26H,1-6H3.
What are the key properties of 4-[5-tert-butyl-2-(4-tert-butyl-2-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene?
4-[5-tert-butyl-2-(4-tert-butyl-2-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene has a molecular weight of 630.92 g/mol, XLogP of 14.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-tert-butyl-2-(4-tert-butyl-2-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene is sourced from PubChem (CID 66684505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).