1-(3-dibenzothiophen-4-yl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin

C48H28O2S — CID 129224080

IUPAC1-(3-dibenzothiophen-4-yl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin
SMILESc1ccc2c(c1)Oc1cccc(-c3cc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc(-c4cccc5c4sc4ccccc45)c3)c1O2
InChIInChI=1S/C48H28O2S/c1-2-13-37-35(11-1)36-12-3-4-14-38(36)42-28-29(23-24-39(37)42)30-25-31(33-16-10-21-45-47(33)50-44-20-7-6-19-43(44)49-45)27-32(26-30)34-17-9-18-41-40-15-5-8-22-46(40)51-48(34)41/h1-28H
InChIKeyRNDAYEUVYQIQLO-UHFFFAOYSA-N
MW668.82 g/mol
LogP14.41
Rot. Bonds3

About 1-(3-dibenzothiophen-4-yl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin

1-(3-dibenzothiophen-4-yl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin (PubChem CID 129224080) has the molecular formula C48H28O2S and a molecular weight of 668.82 g/mol. Its IUPAC name is 1-(3-dibenzothiophen-4-yl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin.

Molecular Properties

Compound Name1-(3-dibenzothiophen-4-yl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin
PubChem CID129224080
Molecular FormulaC48H28O2S
Molecular Weight668.82 g/mol
Exact Mass668.18
IUPAC Name1-(3-dibenzothiophen-4-yl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin
SMILESc1ccc2c(c1)Oc1cccc(-c3cc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc(-c4cccc5c4sc4ccccc45)c3)c1O2
InChIInChI=1S/C48H28O2S/c1-2-13-37-35(11-1)36-12-3-4-14-38(36)42-28-29(23-24-39(37)42)30-25-31(33-16-10-21-45-47(33)50-44-20-7-6-19-43(44)49-45)27-32(26-30)34-17-9-18-41-40-15-5-8-22-46(40)51-48(34)41/h1-28H
InChIKeyRNDAYEUVYQIQLO-UHFFFAOYSA-N
XLogP14.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.82
LogP ≤ 514.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
CID 140940381
2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene
CID 155401257
3-(4-triphenylen-2-yldibenzothiophen-2-yl)-6-(3-triphenylen-2-ylphenyl)dibenzothiophene
CID 134492219
3-(3-dibenzothiophen-4-yl-5-phenylphenyl)-9,9-dimethylxanthene
CID 177298575
4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;ethane
CID 144600989
10'-(3-dibenzothiophen-4-ylphenyl)spiro[fluorene-9,8'-indeno[1,2-a]oxanthrene]
CID 129309053
CID 159617411
CID 159617411
6-[3-(4-phenylphenyl)phenyl]-2-triphenylen-2-yldibenzothiophene
CID 118349922
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
3-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-6-triphenylen-2-yldibenzothiophene
CID 134507763
4-[3-(4-phenylphenyl)phenyl]-2-triphenylen-2-yldibenzothiophene
CID 118349921

Frequently Asked Questions

What is the IUPAC name of 1-(3-dibenzothiophen-4-yl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin?
The IUPAC name of 1-(3-dibenzothiophen-4-yl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin (CID 129224080) is 1-(3-dibenzothiophen-4-yl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin.
What is the SMILES notation for 1-(3-dibenzothiophen-4-yl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin?
The canonical SMILES for 1-(3-dibenzothiophen-4-yl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin is c1ccc2c(c1)Oc1cccc(-c3cc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc(-c4cccc5c4sc4ccccc45)c3)c1O2.
What is the InChIKey of 1-(3-dibenzothiophen-4-yl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin?
The InChIKey is RNDAYEUVYQIQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28O2S/c1-2-13-37-35(11-1)36-12-3-4-14-38(36)42-28-29(23-24-39(37)42)30-25-31(33-16-10-21-45-47(33)50-44-20-7-6-19-43(44)49-45)27-32(26-30)34-17-9-18-41-40-15-5-8-22-46(40)51-48(34)41/h1-28H.
What are the key properties of 1-(3-dibenzothiophen-4-yl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin?
1-(3-dibenzothiophen-4-yl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin has a molecular weight of 668.82 g/mol, XLogP of 14.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-dibenzothiophen-4-yl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin is sourced from PubChem (CID 129224080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).