4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene

C48H28S2 — CID 140940381

IUPAC4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
SMILESc1cc(-c2cccc3c2sc2ccccc23)cc(-c2cccc3c2sc2c(-c4ccc5c6ccccc6c6ccccc6c5c4)cccc23)c1
InChIInChI=1S/C48H28S2/c1-2-15-37-35(13-1)36-14-3-4-16-38(36)44-28-31(25-26-39(37)44)34-20-10-23-43-42-22-9-19-33(47(42)50-48(34)43)30-12-7-11-29(27-30)32-18-8-21-41-40-17-5-6-24-45(40)49-46(32)41/h1-28H
InChIKeyANZCDSANDOZNKO-UHFFFAOYSA-N
MW668.89 g/mol
LogP14.88
Rot. Bonds3

About 4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene

4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene (PubChem CID 140940381) has the molecular formula C48H28S2 and a molecular weight of 668.89 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene.

Molecular Properties

Compound Name4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
PubChem CID140940381
Molecular FormulaC48H28S2
Molecular Weight668.89 g/mol
Exact Mass668.16
IUPAC Name4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
SMILESc1cc(-c2cccc3c2sc2ccccc23)cc(-c2cccc3c2sc2c(-c4ccc5c6ccccc6c6ccccc6c5c4)cccc23)c1
InChIInChI=1S/C48H28S2/c1-2-15-37-35(13-1)36-14-3-4-16-38(36)44-28-31(25-26-39(37)44)34-20-10-23-43-42-22-9-19-33(47(42)50-48(34)43)30-12-7-11-29(27-30)32-18-8-21-41-40-17-5-6-24-45(40)49-46(32)41/h1-28H
InChIKeyANZCDSANDOZNKO-UHFFFAOYSA-N
XLogP14.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.89
LogP ≤ 514.88
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
3-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-6-triphenylen-2-yldibenzothiophene
CID 134507763
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
6-[3-(4-phenylphenyl)phenyl]-2-triphenylen-2-yldibenzothiophene
CID 118349922
CID 159617411
CID 159617411
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-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
4-[2-(4-dibenzothiophen-4-yl-2-triphenylen-2-ylphenyl)-5-triphenylen-2-ylphenyl]-6-phenyldibenzothiophene
CID 146655582
7-[3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-c]pyridine
CID 177115829
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
2-[2-(6-phenyldibenzothiophen-4-yl)-4-triphenylen-2-ylphenyl]-4-triphenylen-2-yldibenzothiophene
CID 166739913

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene?
The IUPAC name of 4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene (CID 140940381) is 4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene.
What is the SMILES notation for 4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene?
The canonical SMILES for 4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene is c1cc(-c2cccc3c2sc2ccccc23)cc(-c2cccc3c2sc2c(-c4ccc5c6ccccc6c6ccccc6c5c4)cccc23)c1.
What is the InChIKey of 4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene?
The InChIKey is ANZCDSANDOZNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28S2/c1-2-15-37-35(13-1)36-14-3-4-16-38(36)44-28-31(25-26-39(37)44)34-20-10-23-43-42-22-9-19-33(47(42)50-48(34)43)30-12-7-11-29(27-30)32-18-8-21-41-40-17-5-6-24-45(40)49-46(32)41/h1-28H.
What are the key properties of 4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene?
4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene has a molecular weight of 668.89 g/mol, XLogP of 14.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene is sourced from PubChem (CID 140940381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).