4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene

C48H28S3 — CID 118439385

IUPAC4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
SMILESc1ccc2c(c1)sc1c(-c3ccc(-c4cccc5c4sc4c(-c6ccc(-c7cccc8c7sc7ccccc78)cc6)cccc45)cc3)cccc12
InChIInChI=1S/C48H28S3/c1-3-19-43-37(9-1)39-15-5-11-33(45(39)49-43)29-21-25-31(26-22-29)35-13-7-17-41-42-18-8-14-36(48(42)51-47(35)41)32-27-23-30(24-28-32)34-12-6-16-40-38-10-2-4-20-44(38)50-46(34)40/h1-28H
InChIKeySWCXBMMQMKJWPO-UHFFFAOYSA-N
MW700.95 g/mol
LogP15.46
Rot. Bonds4

About 4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene

4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene (PubChem CID 118439385) has the molecular formula C48H28S3 and a molecular weight of 700.95 g/mol. Its IUPAC name is 4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene.

Molecular Properties

Compound Name4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
PubChem CID118439385
Molecular FormulaC48H28S3
Molecular Weight700.95 g/mol
Exact Mass700.14
IUPAC Name4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
SMILESc1ccc2c(c1)sc1c(-c3ccc(-c4cccc5c4sc4c(-c6ccc(-c7cccc8c7sc7ccccc78)cc6)cccc45)cc3)cccc12
InChIInChI=1S/C48H28S3/c1-3-19-43-37(9-1)39-15-5-11-33(45(39)49-43)29-21-25-31(26-22-29)35-13-7-17-41-42-18-8-14-36(48(42)51-47(35)41)32-27-23-30(24-28-32)34-12-6-16-40-38-10-2-4-20-44(38)50-46(34)40/h1-28H
InChIKeySWCXBMMQMKJWPO-UHFFFAOYSA-N
XLogP15.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.95
LogP ≤ 515.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
4-(4-methylphenyl)dibenzothiophene;methylphosphane
CID 142353145
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline
CID 59022060
4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
CID 140940381
4-(4-methoxyphenyl)dibenzothiophene
CID 138456987
4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 59022081
4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;ethane
CID 144600989
4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline;4-[4-[N-(4-dibenzothiophen-4-ylphenyl)-4-[4-[N-(4-dibenzothiophen-4-ylphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]anilino]phenyl]-N,N-diphenylaniline
CID 158485457
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90263900
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)aniline
CID 147438936
4-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-(N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 59022057

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene?
The IUPAC name of 4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene (CID 118439385) is 4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene.
What is the SMILES notation for 4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene?
The canonical SMILES for 4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene is c1ccc2c(c1)sc1c(-c3ccc(-c4cccc5c4sc4c(-c6ccc(-c7cccc8c7sc7ccccc78)cc6)cccc45)cc3)cccc12.
What is the InChIKey of 4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene?
The InChIKey is SWCXBMMQMKJWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28S3/c1-3-19-43-37(9-1)39-15-5-11-33(45(39)49-43)29-21-25-31(26-22-29)35-13-7-17-41-42-18-8-14-36(48(42)51-47(35)41)32-27-23-30(24-28-32)34-12-6-16-40-38-10-2-4-20-44(38)50-46(34)40/h1-28H.
What are the key properties of 4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene?
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene has a molecular weight of 700.95 g/mol, XLogP of 15.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene is sourced from PubChem (CID 118439385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).