4-[4-[3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenyl]-2,5-dimethylphenyl]dibenzothiophene

C46H34S2 — CID 59386402

IUPAC4-[4-[3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenyl]-2,5-dimethylphenyl]dibenzothiophene
SMILESCc1cc(-c2cccc3c2sc2ccccc23)c(C)cc1-c1cccc(-c2cc(C)c(-c3cccc4c3sc3ccccc34)cc2C)c1
InChIInChI=1S/C46H34S2/c1-27-24-41(37-18-10-16-35-33-14-5-7-20-43(33)47-45(35)37)29(3)22-39(27)31-12-9-13-32(26-31)40-23-30(4)42(25-28(40)2)38-19-11-17-36-34-15-6-8-21-44(34)48-46(36)38/h5-26H,1-4H3
InChIKeyJSFJZFRJISQWJH-UHFFFAOYSA-N
MW650.91 g/mol
LogP14.32
Rot. Bonds4

About 4-[4-[3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenyl]-2,5-dimethylphenyl]dibenzothiophene

4-[4-[3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenyl]-2,5-dimethylphenyl]dibenzothiophene (PubChem CID 59386402) has the molecular formula C46H34S2 and a molecular weight of 650.91 g/mol. Its IUPAC name is 4-[4-[3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenyl]-2,5-dimethylphenyl]dibenzothiophene.

Molecular Properties

Compound Name4-[4-[3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenyl]-2,5-dimethylphenyl]dibenzothiophene
PubChem CID59386402
Molecular FormulaC46H34S2
Molecular Weight650.91 g/mol
Exact Mass650.21
IUPAC Name4-[4-[3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenyl]-2,5-dimethylphenyl]dibenzothiophene
SMILESCc1cc(-c2cccc3c2sc2ccccc23)c(C)cc1-c1cccc(-c2cc(C)c(-c3cccc4c3sc3ccccc34)cc2C)c1
InChIInChI=1S/C46H34S2/c1-27-24-41(37-18-10-16-35-33-14-5-7-20-43(33)47-45(35)37)29(3)22-39(27)31-12-9-13-32(26-31)40-23-30(4)42(25-28(40)2)38-19-11-17-36-34-15-6-8-21-44(34)48-46(36)38/h5-26H,1-4H3
InChIKeyJSFJZFRJISQWJH-UHFFFAOYSA-N
XLogP14.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.91
LogP ≤ 514.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[4-[3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenyl]-2,5-dimethylphenyl]dibenzothiophene with MolForge

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Related Compounds

4-(3-methyl-4-phenylphenyl)dibenzothiophene
CID 146397381
4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;ethane
CID 144600989
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
4-(3-methyl-5-phenylphenyl)dibenzothiophene
CID 129266975
4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzothiophene
CID 87423549
2-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyridine
CID 89369534
4-[4-(3,5-diphenylphenyl)naphthalen-1-yl]dibenzothiophene
CID 59133620
4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
CID 140940381
4-(3-biphenylen-2-ylphenyl)dibenzothiophene
CID 172750240
4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
4-(3-chlorophenyl)dibenzothiophene
CID 118232411
4-(3-phenanthren-9-ylphenyl)dibenzothiophene;4-[4-[3-[3-(3-phenanthren-9-ylphenyl)phenyl]phenyl]phenyl]dibenzothiophene;4-[4-[3-[3-(4-phenanthren-9-ylphenyl)phenyl]phenyl]phenyl]dibenzothiophene
CID 157203788

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenyl]-2,5-dimethylphenyl]dibenzothiophene?
The IUPAC name of 4-[4-[3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenyl]-2,5-dimethylphenyl]dibenzothiophene (CID 59386402) is 4-[4-[3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenyl]-2,5-dimethylphenyl]dibenzothiophene.
What is the SMILES notation for 4-[4-[3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenyl]-2,5-dimethylphenyl]dibenzothiophene?
The canonical SMILES for 4-[4-[3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenyl]-2,5-dimethylphenyl]dibenzothiophene is Cc1cc(-c2cccc3c2sc2ccccc23)c(C)cc1-c1cccc(-c2cc(C)c(-c3cccc4c3sc3ccccc34)cc2C)c1.
What is the InChIKey of 4-[4-[3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenyl]-2,5-dimethylphenyl]dibenzothiophene?
The InChIKey is JSFJZFRJISQWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34S2/c1-27-24-41(37-18-10-16-35-33-14-5-7-20-43(33)47-45(35)37)29(3)22-39(27)31-12-9-13-32(26-31)40-23-30(4)42(25-28(40)2)38-19-11-17-36-34-15-6-8-21-44(34)48-46(36)38/h5-26H,1-4H3.
What are the key properties of 4-[4-[3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenyl]-2,5-dimethylphenyl]dibenzothiophene?
4-[4-[3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenyl]-2,5-dimethylphenyl]dibenzothiophene has a molecular weight of 650.91 g/mol, XLogP of 14.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenyl]-2,5-dimethylphenyl]dibenzothiophene is sourced from PubChem (CID 59386402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).