3-dibenzothiophen-1-yl-1-[4-(3,4-diphenylphenyl)phenyl]dibenzothiophene

C48H30S2 — CID 165093475

IUPAC3-dibenzothiophen-1-yl-1-[4-(3,4-diphenylphenyl)phenyl]dibenzothiophene
SMILESc1ccc(-c2ccc(-c3ccc(-c4cc(-c5cccc6sc7ccccc7c56)cc5sc6ccccc6c45)cc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C48H30S2/c1-3-12-32(13-4-1)37-27-26-35(28-41(37)33-14-5-2-6-15-33)31-22-24-34(25-23-31)42-29-36(30-46-48(42)40-17-8-10-20-44(40)50-46)38-18-11-21-45-47(38)39-16-7-9-19-43(39)49-45/h1-30H
InChIKeyPKHSSEQASIWDOS-UHFFFAOYSA-N
MW670.90 g/mol
LogP14.76
Rot. Bonds5

About 3-dibenzothiophen-1-yl-1-[4-(3,4-diphenylphenyl)phenyl]dibenzothiophene

3-dibenzothiophen-1-yl-1-[4-(3,4-diphenylphenyl)phenyl]dibenzothiophene (PubChem CID 165093475) has the molecular formula C48H30S2 and a molecular weight of 670.90 g/mol. Its IUPAC name is 3-dibenzothiophen-1-yl-1-[4-(3,4-diphenylphenyl)phenyl]dibenzothiophene.

Molecular Properties

Compound Name3-dibenzothiophen-1-yl-1-[4-(3,4-diphenylphenyl)phenyl]dibenzothiophene
PubChem CID165093475
Molecular FormulaC48H30S2
Molecular Weight670.90 g/mol
Exact Mass670.18
IUPAC Name3-dibenzothiophen-1-yl-1-[4-(3,4-diphenylphenyl)phenyl]dibenzothiophene
SMILESc1ccc(-c2ccc(-c3ccc(-c4cc(-c5cccc6sc7ccccc7c56)cc5sc6ccccc6c45)cc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C48H30S2/c1-3-12-32(13-4-1)37-27-26-35(28-41(37)33-14-5-2-6-15-33)31-22-24-34(25-23-31)42-29-36(30-46-48(42)40-17-8-10-20-44(40)50-46)38-18-11-21-45-47(38)39-16-7-9-19-43(39)49-45/h1-30H
InChIKeyPKHSSEQASIWDOS-UHFFFAOYSA-N
XLogP14.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.90
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-dibenzothiophen-1-ylphenyl)-4-(3,4-diphenylphenyl)-N-phenylaniline
CID 164831978
2,4-diphenyl-6-[9-[1-(4-phenylphenyl)dibenzothiophen-3-yl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 170210147
1-dibenzofuran-1-yl-3-(3,4-diphenylphenyl)dibenzofuran;1-dibenzothiophen-1-yl-3-(2,4-diphenylphenyl)dibenzofuran;1-[3-(3,5-diphenylphenyl)dibenzothiophen-1-yl]dibenzofuran
CID 165081711
2,4-diphenyl-6-[9-(1-phenyldibenzothiophen-3-yl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 170199264
1-(4-triphenylen-2-ylphenyl)dibenzothiophene
CID 118231149
1-phenyldibenzothiophene;hydrobromide
CID 174679709
1-(3-chloro-5-phenylphenyl)dibenzothiophene
CID 175911263
2-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942605
2-[3,5-di(dibenzothiophen-1-yl)phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942701
1-(3-methyl-4-phenylphenyl)dibenzothiophene
CID 146397546
2-phenyl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850299
3-dibenzothiophen-4-yl-1-(3,4,5-triphenylphenyl)dibenzothiophene
CID 165035673

Frequently Asked Questions

What is the IUPAC name of 3-dibenzothiophen-1-yl-1-[4-(3,4-diphenylphenyl)phenyl]dibenzothiophene?
The IUPAC name of 3-dibenzothiophen-1-yl-1-[4-(3,4-diphenylphenyl)phenyl]dibenzothiophene (CID 165093475) is 3-dibenzothiophen-1-yl-1-[4-(3,4-diphenylphenyl)phenyl]dibenzothiophene.
What is the SMILES notation for 3-dibenzothiophen-1-yl-1-[4-(3,4-diphenylphenyl)phenyl]dibenzothiophene?
The canonical SMILES for 3-dibenzothiophen-1-yl-1-[4-(3,4-diphenylphenyl)phenyl]dibenzothiophene is c1ccc(-c2ccc(-c3ccc(-c4cc(-c5cccc6sc7ccccc7c56)cc5sc6ccccc6c45)cc3)cc2-c2ccccc2)cc1.
What is the InChIKey of 3-dibenzothiophen-1-yl-1-[4-(3,4-diphenylphenyl)phenyl]dibenzothiophene?
The InChIKey is PKHSSEQASIWDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30S2/c1-3-12-32(13-4-1)37-27-26-35(28-41(37)33-14-5-2-6-15-33)31-22-24-34(25-23-31)42-29-36(30-46-48(42)40-17-8-10-20-44(40)50-46)38-18-11-21-45-47(38)39-16-7-9-19-43(39)49-45/h1-30H.
What are the key properties of 3-dibenzothiophen-1-yl-1-[4-(3,4-diphenylphenyl)phenyl]dibenzothiophene?
3-dibenzothiophen-1-yl-1-[4-(3,4-diphenylphenyl)phenyl]dibenzothiophene has a molecular weight of 670.90 g/mol, XLogP of 14.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzothiophen-1-yl-1-[4-(3,4-diphenylphenyl)phenyl]dibenzothiophene is sourced from PubChem (CID 165093475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).