2-[2-(6-phenyldibenzothiophen-4-yl)-4-triphenylen-2-ylphenyl]-4-triphenylen-2-yldibenzothiophene

C72H42S2 — CID 166739913

IUPAC2-[2-(6-phenyldibenzothiophen-4-yl)-4-triphenylen-2-ylphenyl]-4-triphenylen-2-yldibenzothiophene
SMILESc1ccc(-c2cccc3c2sc2c(-c4cc(-c5ccc6c7ccccc7c7ccccc7c6c5)ccc4-c4cc(-c5ccc6c7ccccc7c7ccccc7c6c5)c5sc6ccccc6c5c4)cccc23)cc1
InChIInChI=1S/C72H42S2/c1-2-16-43(17-3-1)49-27-14-28-61-62-29-15-30-63(71(62)74-70(49)61)65-38-44(45-33-36-58-54-22-6-4-18-50(54)52-20-8-10-24-56(52)66(58)39-45)32-35-48(65)47-41-64(72-68(42-47)60-26-12-13-31-69(60)73-72)46-34-37-59-55-23-7-5-19-51(55)53-21-9-11-25-57(53)67(59)40-46/h1-42H
InChIKeyUMYZDDODDJXLDX-UHFFFAOYSA-N
MW971.26 g/mol
LogP21.68
Rot. Bonds5

About 2-[2-(6-phenyldibenzothiophen-4-yl)-4-triphenylen-2-ylphenyl]-4-triphenylen-2-yldibenzothiophene

2-[2-(6-phenyldibenzothiophen-4-yl)-4-triphenylen-2-ylphenyl]-4-triphenylen-2-yldibenzothiophene (PubChem CID 166739913) has the molecular formula C72H42S2 and a molecular weight of 971.26 g/mol. Its IUPAC name is 2-[2-(6-phenyldibenzothiophen-4-yl)-4-triphenylen-2-ylphenyl]-4-triphenylen-2-yldibenzothiophene.

Molecular Properties

Compound Name2-[2-(6-phenyldibenzothiophen-4-yl)-4-triphenylen-2-ylphenyl]-4-triphenylen-2-yldibenzothiophene
PubChem CID166739913
Molecular FormulaC72H42S2
Molecular Weight971.26 g/mol
Exact Mass970.27
IUPAC Name2-[2-(6-phenyldibenzothiophen-4-yl)-4-triphenylen-2-ylphenyl]-4-triphenylen-2-yldibenzothiophene
SMILESc1ccc(-c2cccc3c2sc2c(-c4cc(-c5ccc6c7ccccc7c7ccccc7c6c5)ccc4-c4cc(-c5ccc6c7ccccc7c7ccccc7c6c5)c5sc6ccccc6c5c4)cccc23)cc1
InChIInChI=1S/C72H42S2/c1-2-16-43(17-3-1)49-27-14-28-61-62-29-15-30-63(71(62)74-70(49)61)65-38-44(45-33-36-58-54-22-6-4-18-50(54)52-20-8-10-24-56(52)66(58)39-45)32-35-48(65)47-41-64(72-68(42-47)60-26-12-13-31-69(60)73-72)46-34-37-59-55-23-7-5-19-51(55)53-21-9-11-25-57(53)67(59)40-46/h1-42H
InChIKeyUMYZDDODDJXLDX-UHFFFAOYSA-N
XLogP21.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.26
LogP ≤ 521.68
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

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
4-[10-[11-(3-dibenzothiophen-4-ylphenyl)triphenylen-2-yl]triphenylen-2-yl]-3-[2-(6-phenyldibenzothiophen-4-yl)-4-triphenylen-2-ylphenyl]dibenzothiophene
CID 155102375
3-(4-triphenylen-2-yldibenzothiophen-2-yl)-6-(3-triphenylen-2-ylphenyl)dibenzothiophene
CID 134492219
4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
CID 140940381
4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
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
4-[2-(4-phenylphenyl)phenyl]-6-triphenylen-2-yldibenzothiophene
CID 118349952
4-(3-biphenylen-2-ylphenyl)dibenzothiophene
CID 172750240
2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene
CID 155401257
6-[3-(4-phenylphenyl)phenyl]-2-triphenylen-2-yldibenzothiophene
CID 118349922

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-phenyldibenzothiophen-4-yl)-4-triphenylen-2-ylphenyl]-4-triphenylen-2-yldibenzothiophene?
The IUPAC name of 2-[2-(6-phenyldibenzothiophen-4-yl)-4-triphenylen-2-ylphenyl]-4-triphenylen-2-yldibenzothiophene (CID 166739913) is 2-[2-(6-phenyldibenzothiophen-4-yl)-4-triphenylen-2-ylphenyl]-4-triphenylen-2-yldibenzothiophene.
What is the SMILES notation for 2-[2-(6-phenyldibenzothiophen-4-yl)-4-triphenylen-2-ylphenyl]-4-triphenylen-2-yldibenzothiophene?
The canonical SMILES for 2-[2-(6-phenyldibenzothiophen-4-yl)-4-triphenylen-2-ylphenyl]-4-triphenylen-2-yldibenzothiophene is c1ccc(-c2cccc3c2sc2c(-c4cc(-c5ccc6c7ccccc7c7ccccc7c6c5)ccc4-c4cc(-c5ccc6c7ccccc7c7ccccc7c6c5)c5sc6ccccc6c5c4)cccc23)cc1.
What is the InChIKey of 2-[2-(6-phenyldibenzothiophen-4-yl)-4-triphenylen-2-ylphenyl]-4-triphenylen-2-yldibenzothiophene?
The InChIKey is UMYZDDODDJXLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H42S2/c1-2-16-43(17-3-1)49-27-14-28-61-62-29-15-30-63(71(62)74-70(49)61)65-38-44(45-33-36-58-54-22-6-4-18-50(54)52-20-8-10-24-56(52)66(58)39-45)32-35-48(65)47-41-64(72-68(42-47)60-26-12-13-31-69(60)73-72)46-34-37-59-55-23-7-5-19-51(55)53-21-9-11-25-57(53)67(59)40-46/h1-42H.
What are the key properties of 2-[2-(6-phenyldibenzothiophen-4-yl)-4-triphenylen-2-ylphenyl]-4-triphenylen-2-yldibenzothiophene?
2-[2-(6-phenyldibenzothiophen-4-yl)-4-triphenylen-2-ylphenyl]-4-triphenylen-2-yldibenzothiophene has a molecular weight of 971.26 g/mol, XLogP of 21.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-phenyldibenzothiophen-4-yl)-4-triphenylen-2-ylphenyl]-4-triphenylen-2-yldibenzothiophene is sourced from PubChem (CID 166739913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).