2-dibenzothiophen-4-yl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine

C47H27NS2 — CID 122677137

IUPAC2-dibenzothiophen-4-yl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine
SMILESc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cccc3c2sc2nc(-c4cccc5c4sc4ccccc45)ccc23)c1
InChIInChI=1S/C47H27NS2/c1-2-14-34-32(12-1)33-13-3-4-15-35(33)42-27-29(22-23-36(34)42)28-10-7-11-30(26-28)31-17-8-19-39-40-24-25-43(48-47(40)50-45(31)39)41-20-9-18-38-37-16-5-6-21-44(37)49-46(38)41/h1-27H
InChIKeyTVVBQYKOVJTWHH-UHFFFAOYSA-N
MW669.87 g/mol
LogP14.28
Rot. Bonds3

About 2-dibenzothiophen-4-yl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine

2-dibenzothiophen-4-yl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine (PubChem CID 122677137) has the molecular formula C47H27NS2 and a molecular weight of 669.87 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-dibenzothiophen-4-yl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine
PubChem CID122677137
Molecular FormulaC47H27NS2
Molecular Weight669.87 g/mol
Exact Mass669.16
IUPAC Name2-dibenzothiophen-4-yl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine
SMILESc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cccc3c2sc2nc(-c4cccc5c4sc4ccccc45)ccc23)c1
InChIInChI=1S/C47H27NS2/c1-2-14-34-32(12-1)33-13-3-4-15-35(33)42-27-29(22-23-36(34)42)28-10-7-11-30(26-28)31-17-8-19-39-40-24-25-43(48-47(40)50-45(31)39)41-20-9-18-38-37-16-5-6-21-44(37)49-46(38)41/h1-27H
InChIKeyTVVBQYKOVJTWHH-UHFFFAOYSA-N
XLogP14.28
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.87
LogP ≤ 514.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-dibenzothiophen-4-yl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine with MolForge

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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
7-[3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-c]pyridine
CID 177115829
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
8-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine
CID 177115919
21-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene
CID 139337392
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
2-dibenzothiophen-4-yl-9-[3-(9-dibenzothiophen-4-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
CID 90050285
3-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-6-triphenylen-2-yldibenzothiophene
CID 134507763

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 2-dibenzothiophen-4-yl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine (CID 122677137) is 2-dibenzothiophen-4-yl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 2-dibenzothiophen-4-yl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 2-dibenzothiophen-4-yl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine is c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cccc3c2sc2nc(-c4cccc5c4sc4ccccc45)ccc23)c1.
What is the InChIKey of 2-dibenzothiophen-4-yl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is TVVBQYKOVJTWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27NS2/c1-2-14-34-32(12-1)33-13-3-4-15-35(33)42-27-29(22-23-36(34)42)28-10-7-11-30(26-28)31-17-8-19-39-40-24-25-43(48-47(40)50-45(31)39)41-20-9-18-38-37-16-5-6-21-44(37)49-46(38)41/h1-27H.
What are the key properties of 2-dibenzothiophen-4-yl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine?
2-dibenzothiophen-4-yl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 669.87 g/mol, XLogP of 14.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-4-yl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 122677137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).