2-[3-dibenzothiophen-2-yl-5-[4-[1-(4-dibenzothiophen-4-ylphenyl)-3-phenylpropan-2-yl]phenyl]phenyl]dibenzothiophene

C63H42S3 — CID 163477743

IUPAC2-[3-dibenzothiophen-2-yl-5-[4-[1-(4-dibenzothiophen-4-ylphenyl)-3-phenylpropan-2-yl]phenyl]phenyl]dibenzothiophene
SMILESc1ccc(CC(Cc2ccc(-c3cccc4c3sc3ccccc34)cc2)c2ccc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)cc2)cc1
InChIInChI=1S/C63H42S3/c1-2-11-40(12-3-1)33-47(34-41-21-23-44(24-22-41)51-16-10-17-55-52-13-4-9-20-60(52)66-63(51)55)42-25-27-43(28-26-42)48-35-49(45-29-31-61-56(38-45)53-14-5-7-18-58(53)64-61)37-50(36-48)46-30-32-62-57(39-46)54-15-6-8-19-59(54)65-62/h1-32,35-39,47H,33-34H2
InChIKeyCBXFJOCTNDAORF-UHFFFAOYSA-N
MW895.23 g/mol
LogP19.03
Rot. Bonds9

About 2-[3-dibenzothiophen-2-yl-5-[4-[1-(4-dibenzothiophen-4-ylphenyl)-3-phenylpropan-2-yl]phenyl]phenyl]dibenzothiophene

2-[3-dibenzothiophen-2-yl-5-[4-[1-(4-dibenzothiophen-4-ylphenyl)-3-phenylpropan-2-yl]phenyl]phenyl]dibenzothiophene (PubChem CID 163477743) has the molecular formula C63H42S3 and a molecular weight of 895.23 g/mol. Its IUPAC name is 2-[3-dibenzothiophen-2-yl-5-[4-[1-(4-dibenzothiophen-4-ylphenyl)-3-phenylpropan-2-yl]phenyl]phenyl]dibenzothiophene.

Molecular Properties

Compound Name2-[3-dibenzothiophen-2-yl-5-[4-[1-(4-dibenzothiophen-4-ylphenyl)-3-phenylpropan-2-yl]phenyl]phenyl]dibenzothiophene
PubChem CID163477743
Molecular FormulaC63H42S3
Molecular Weight895.23 g/mol
Exact Mass894.24
IUPAC Name2-[3-dibenzothiophen-2-yl-5-[4-[1-(4-dibenzothiophen-4-ylphenyl)-3-phenylpropan-2-yl]phenyl]phenyl]dibenzothiophene
SMILESc1ccc(CC(Cc2ccc(-c3cccc4c3sc3ccccc34)cc2)c2ccc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)cc2)cc1
InChIInChI=1S/C63H42S3/c1-2-11-40(12-3-1)33-47(34-41-21-23-44(24-22-41)51-16-10-17-55-52-13-4-9-20-60(52)66-63(51)55)42-25-27-43(28-26-42)48-35-49(45-29-31-61-56(38-45)53-14-5-7-18-58(53)64-61)37-50(36-48)46-30-32-62-57(39-46)54-15-6-8-19-59(54)65-62/h1-32,35-39,47H,33-34H2
InChIKeyCBXFJOCTNDAORF-UHFFFAOYSA-N
XLogP19.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.23
LogP ≤ 519.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-dibenzothiophen-2-yl-6-phenyl-2-[4-[(4-phenylphenyl)methyl]phenyl]dibenzothiophene
CID 148698992
4-dibenzothiophen-2-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 90351007
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
4-dibenzothiophen-2-yl-N-(4-dibenzothiophen-2-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)aniline
CID 118406193
2-[3-[8-[3-(4-phenylphenyl)phenyl]-9H-fluoren-1-yl]phenyl]dibenzothiophene;4-[3-[3-[8-[3-(4-phenylphenyl)phenyl]-9H-fluoren-1-yl]phenyl]phenyl]dibenzothiophene;4-[3-[4-[8-[3-(4-phenylphenyl)phenyl]-9H-fluoren-1-yl]phenyl]phenyl]dibenzothiophene
CID 158944259
2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene
CID 155401257
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
4-[4-[8-(3-dibenzothiophen-4-ylphenyl)dibenzothiophen-2-yl]phenyl]-N,N-diphenylaniline
CID 90076337
2-(3-dibenzothiophen-2-yl-5-dibenzothiophen-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 171402536
5-N-(4-dibenzothiophen-2-ylphenyl)-1-N,3-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 118605064
2-dibenzothiophen-4-yl-4-phenyl-6-[4-[8-(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 155329887
2-dibenzothiophen-3-yl-4-[4-(8-phenyldibenzothiophen-4-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 168850235

Frequently Asked Questions

What is the IUPAC name of 2-[3-dibenzothiophen-2-yl-5-[4-[1-(4-dibenzothiophen-4-ylphenyl)-3-phenylpropan-2-yl]phenyl]phenyl]dibenzothiophene?
The IUPAC name of 2-[3-dibenzothiophen-2-yl-5-[4-[1-(4-dibenzothiophen-4-ylphenyl)-3-phenylpropan-2-yl]phenyl]phenyl]dibenzothiophene (CID 163477743) is 2-[3-dibenzothiophen-2-yl-5-[4-[1-(4-dibenzothiophen-4-ylphenyl)-3-phenylpropan-2-yl]phenyl]phenyl]dibenzothiophene.
What is the SMILES notation for 2-[3-dibenzothiophen-2-yl-5-[4-[1-(4-dibenzothiophen-4-ylphenyl)-3-phenylpropan-2-yl]phenyl]phenyl]dibenzothiophene?
The canonical SMILES for 2-[3-dibenzothiophen-2-yl-5-[4-[1-(4-dibenzothiophen-4-ylphenyl)-3-phenylpropan-2-yl]phenyl]phenyl]dibenzothiophene is c1ccc(CC(Cc2ccc(-c3cccc4c3sc3ccccc34)cc2)c2ccc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)cc2)cc1.
What is the InChIKey of 2-[3-dibenzothiophen-2-yl-5-[4-[1-(4-dibenzothiophen-4-ylphenyl)-3-phenylpropan-2-yl]phenyl]phenyl]dibenzothiophene?
The InChIKey is CBXFJOCTNDAORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H42S3/c1-2-11-40(12-3-1)33-47(34-41-21-23-44(24-22-41)51-16-10-17-55-52-13-4-9-20-60(52)66-63(51)55)42-25-27-43(28-26-42)48-35-49(45-29-31-61-56(38-45)53-14-5-7-18-58(53)64-61)37-50(36-48)46-30-32-62-57(39-46)54-15-6-8-19-59(54)65-62/h1-32,35-39,47H,33-34H2.
What are the key properties of 2-[3-dibenzothiophen-2-yl-5-[4-[1-(4-dibenzothiophen-4-ylphenyl)-3-phenylpropan-2-yl]phenyl]phenyl]dibenzothiophene?
2-[3-dibenzothiophen-2-yl-5-[4-[1-(4-dibenzothiophen-4-ylphenyl)-3-phenylpropan-2-yl]phenyl]phenyl]dibenzothiophene has a molecular weight of 895.23 g/mol, XLogP of 19.03, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-dibenzothiophen-2-yl-5-[4-[1-(4-dibenzothiophen-4-ylphenyl)-3-phenylpropan-2-yl]phenyl]phenyl]dibenzothiophene is sourced from PubChem (CID 163477743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).