3-(4-triphenylen-2-yldibenzothiophen-2-yl)-6-(3-triphenylen-2-ylphenyl)dibenzothiophene

C66H38S2 — CID 134492219

IUPAC3-(4-triphenylen-2-yldibenzothiophen-2-yl)-6-(3-triphenylen-2-ylphenyl)dibenzothiophene
SMILESc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cccc3c2sc2cc(-c4cc(-c5ccc6c7ccccc7c7ccccc7c6c5)c5sc6ccccc6c5c4)ccc23)c1
InChIInChI=1S/C66H38S2/c1-3-19-50-46(15-1)48-17-5-7-21-52(48)60-34-40(27-30-54(50)60)39-13-11-14-42(33-39)45-24-12-25-58-57-32-28-41(38-64(57)68-65(45)58)44-36-59(66-62(37-44)56-23-9-10-26-63(56)67-66)43-29-31-55-51-20-4-2-16-47(51)49-18-6-8-22-53(49)61(55)35-43/h1-38H
InChIKeyFCRCCQMCNMLXFS-UHFFFAOYSA-N
MW895.16 g/mol
LogP20.01
Rot. Bonds4

About 3-(4-triphenylen-2-yldibenzothiophen-2-yl)-6-(3-triphenylen-2-ylphenyl)dibenzothiophene

3-(4-triphenylen-2-yldibenzothiophen-2-yl)-6-(3-triphenylen-2-ylphenyl)dibenzothiophene (PubChem CID 134492219) has the molecular formula C66H38S2 and a molecular weight of 895.16 g/mol. Its IUPAC name is 3-(4-triphenylen-2-yldibenzothiophen-2-yl)-6-(3-triphenylen-2-ylphenyl)dibenzothiophene.

Molecular Properties

Compound Name3-(4-triphenylen-2-yldibenzothiophen-2-yl)-6-(3-triphenylen-2-ylphenyl)dibenzothiophene
PubChem CID134492219
Molecular FormulaC66H38S2
Molecular Weight895.16 g/mol
Exact Mass894.24
IUPAC Name3-(4-triphenylen-2-yldibenzothiophen-2-yl)-6-(3-triphenylen-2-ylphenyl)dibenzothiophene
SMILESc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cccc3c2sc2cc(-c4cc(-c5ccc6c7ccccc7c7ccccc7c6c5)c5sc6ccccc6c5c4)ccc23)c1
InChIInChI=1S/C66H38S2/c1-3-19-50-46(15-1)48-17-5-7-21-52(48)60-34-40(27-30-54(50)60)39-13-11-14-42(33-39)45-24-12-25-58-57-32-28-41(38-64(57)68-65(45)58)44-36-59(66-62(37-44)56-23-9-10-26-63(56)67-66)43-29-31-55-51-20-4-2-16-47(51)49-18-6-8-22-53(49)61(55)35-43/h1-38H
InChIKeyFCRCCQMCNMLXFS-UHFFFAOYSA-N
XLogP20.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.16
LogP ≤ 520.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-phenylphenyl)phenyl]-2-triphenylen-2-yldibenzothiophene
CID 118349921
4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
CID 140940381
3-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-6-triphenylen-2-yldibenzothiophene
CID 134507763
2-[2-(6-phenyldibenzothiophen-4-yl)-4-triphenylen-2-ylphenyl]-4-triphenylen-2-yldibenzothiophene
CID 166739913
2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene
CID 155401257
6-[3-(4-phenylphenyl)phenyl]-2-triphenylen-2-yldibenzothiophene
CID 118349922
4-(3-biphenylen-2-ylphenyl)dibenzothiophene
CID 172750240
CID 159617411
CID 159617411
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
2-[6-[4-[6-(3-dibenzothiophen-4-ylphenyl)triphenylen-2-yl]-3-(6-phenyldibenzothiophen-4-yl)phenyl]triphenylen-2-yl]-6-triphenylen-2-yldibenzothiophene
CID 134203852
4-[2-(4-dibenzothiophen-4-yl-2-triphenylen-2-ylphenyl)-5-triphenylen-2-ylphenyl]-6-phenyldibenzothiophene
CID 146655582

Frequently Asked Questions

What is the IUPAC name of 3-(4-triphenylen-2-yldibenzothiophen-2-yl)-6-(3-triphenylen-2-ylphenyl)dibenzothiophene?
The IUPAC name of 3-(4-triphenylen-2-yldibenzothiophen-2-yl)-6-(3-triphenylen-2-ylphenyl)dibenzothiophene (CID 134492219) is 3-(4-triphenylen-2-yldibenzothiophen-2-yl)-6-(3-triphenylen-2-ylphenyl)dibenzothiophene.
What is the SMILES notation for 3-(4-triphenylen-2-yldibenzothiophen-2-yl)-6-(3-triphenylen-2-ylphenyl)dibenzothiophene?
The canonical SMILES for 3-(4-triphenylen-2-yldibenzothiophen-2-yl)-6-(3-triphenylen-2-ylphenyl)dibenzothiophene is c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cccc3c2sc2cc(-c4cc(-c5ccc6c7ccccc7c7ccccc7c6c5)c5sc6ccccc6c5c4)ccc23)c1.
What is the InChIKey of 3-(4-triphenylen-2-yldibenzothiophen-2-yl)-6-(3-triphenylen-2-ylphenyl)dibenzothiophene?
The InChIKey is FCRCCQMCNMLXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H38S2/c1-3-19-50-46(15-1)48-17-5-7-21-52(48)60-34-40(27-30-54(50)60)39-13-11-14-42(33-39)45-24-12-25-58-57-32-28-41(38-64(57)68-65(45)58)44-36-59(66-62(37-44)56-23-9-10-26-63(56)67-66)43-29-31-55-51-20-4-2-16-47(51)49-18-6-8-22-53(49)61(55)35-43/h1-38H.
What are the key properties of 3-(4-triphenylen-2-yldibenzothiophen-2-yl)-6-(3-triphenylen-2-ylphenyl)dibenzothiophene?
3-(4-triphenylen-2-yldibenzothiophen-2-yl)-6-(3-triphenylen-2-ylphenyl)dibenzothiophene has a molecular weight of 895.16 g/mol, XLogP of 20.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-triphenylen-2-yldibenzothiophen-2-yl)-6-(3-triphenylen-2-ylphenyl)dibenzothiophene is sourced from PubChem (CID 134492219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).