2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene

C42H24S2 — CID 155401257

IUPAC2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene
SMILESc1ccc2c(c1)sc1ccc(-c3ccc4c5ccc(-c6cccc7c6sc6ccccc67)cc5c5ccccc5c4c3)cc12
InChIInChI=1S/C42H24S2/c1-2-9-30-29(8-1)36-22-25(26-18-21-41-38(23-26)34-11-4-5-14-39(34)43-41)16-19-31(36)32-20-17-27(24-37(30)32)28-12-7-13-35-33-10-3-6-15-40(33)44-42(28)35/h1-24H
InChIKeyXHBMAXXDTMJTEU-UHFFFAOYSA-N
MW592.79 g/mol
LogP13.22
Rot. Bonds2

About 2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene

2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene (PubChem CID 155401257) has the molecular formula C42H24S2 and a molecular weight of 592.79 g/mol. Its IUPAC name is 2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene.

Molecular Properties

Compound Name2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene
PubChem CID155401257
Molecular FormulaC42H24S2
Molecular Weight592.79 g/mol
Exact Mass592.13
IUPAC Name2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene
SMILESc1ccc2c(c1)sc1ccc(-c3ccc4c5ccc(-c6cccc7c6sc6ccccc67)cc5c5ccccc5c4c3)cc12
InChIInChI=1S/C42H24S2/c1-2-9-30-29(8-1)36-22-25(26-18-21-41-38(23-26)34-11-4-5-14-39(34)43-41)16-19-31(36)32-20-17-27(24-37(30)32)28-12-7-13-35-33-10-3-6-15-40(33)44-42(28)35/h1-24H
InChIKeyXHBMAXXDTMJTEU-UHFFFAOYSA-N
XLogP13.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.79
LogP ≤ 513.22
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
6-[3-(4-phenylphenyl)phenyl]-2-triphenylen-2-yldibenzothiophene
CID 118349922
4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
CID 140940381
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
3-(4-triphenylen-2-yldibenzothiophen-2-yl)-6-(3-triphenylen-2-ylphenyl)dibenzothiophene
CID 134492219
4-[3-[11-(3-dibenzothiophen-4-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene;2-(3-triphenylen-2-ylphenyl)dibenzothiophene;4-(3-triphenylen-2-ylphenyl)dibenzothiophene;4-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzofuran;4-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 158785351
2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 90295288
2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene
CID 118490703
CID 159617411
CID 159617411
4-dibenzothiophen-2-yl-N-(4-dibenzothiophen-2-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)aniline
CID 118406193
6-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-2-[6-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophen-1-yl]dibenzothiophene
CID 153066120
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378

Frequently Asked Questions

What is the IUPAC name of 2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene?
The IUPAC name of 2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene (CID 155401257) is 2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene.
What is the SMILES notation for 2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene?
The canonical SMILES for 2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene is c1ccc2c(c1)sc1ccc(-c3ccc4c5ccc(-c6cccc7c6sc6ccccc67)cc5c5ccccc5c4c3)cc12.
What is the InChIKey of 2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene?
The InChIKey is XHBMAXXDTMJTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24S2/c1-2-9-30-29(8-1)36-22-25(26-18-21-41-38(23-26)34-11-4-5-14-39(34)43-41)16-19-31(36)32-20-17-27(24-37(30)32)28-12-7-13-35-33-10-3-6-15-40(33)44-42(28)35/h1-24H.
What are the key properties of 2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene?
2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene has a molecular weight of 592.79 g/mol, XLogP of 13.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene is sourced from PubChem (CID 155401257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).