3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine

C35H21NS — CID 59413763

IUPAC3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine
SMILESc1cc(-c2cnc3sc4ccccc4c3c2)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1
InChIInChI=1S/C35H21NS/c1-2-12-28-26(10-1)27-11-3-4-13-29(27)32-19-24(16-17-30(28)32)22-8-7-9-23(18-22)25-20-33-31-14-5-6-15-34(31)37-35(33)36-21-25/h1-21H
InChIKeyNAVKWAHACBZZRF-UHFFFAOYSA-N
MW487.63 g/mol
LogP10.24
Rot. Bonds2

About 3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine

3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine (PubChem CID 59413763) has the molecular formula C35H21NS and a molecular weight of 487.63 g/mol. Its IUPAC name is 3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine
PubChem CID59413763
Molecular FormulaC35H21NS
Molecular Weight487.63 g/mol
Exact Mass487.14
IUPAC Name3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine
SMILESc1cc(-c2cnc3sc4ccccc4c3c2)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1
InChIInChI=1S/C35H21NS/c1-2-12-28-26(10-1)27-11-3-4-13-29(27)32-19-24(16-17-30(28)32)22-8-7-9-23(18-22)25-20-33-31-14-5-6-15-34(31)37-35(33)36-21-25/h1-21H
InChIKeyNAVKWAHACBZZRF-UHFFFAOYSA-N
XLogP10.24
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 510.24
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-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 90295288
2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene
CID 118490703
1,3-di(triphenylen-2-yl)-[1]benzothiolo[2,3-c]pyridine;1-phenyl-3-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine;1-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine;3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine
CID 158198953
6-triphenylen-2-yl-[1]benzofuro[2,3-b]pyridine;3-triphenylen-2-yl-[1]benzothiolo[2,3-b]pyridine;6-(3-triphenylen-2-ylphenyl)-[1]benzofuro[2,3-b]pyridine;3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine
CID 158899057
10-(3-dibenzothiophen-2-ylphenyl)phenanthro[9,10-b]pyrazine
CID 88858573
7,10-bis[3-(3-dibenzothiophen-3-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 168745295
3-(4b,8a-dihydrotriphenylen-2-yl)-[1]benzothiolo[2,3-b]pyridine
CID 147001662
4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
3-(3-dibenzothiophen-3-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline
CID 129134389
6-[3-[3-[3-[3-[8-([1]benzothiolo[2,3-b]pyridin-6-yl)dibenzothiophen-2-yl]phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-b]pyridine
CID 90250519
3-[3-(4,6-diphenylpyrimidin-2-yl)-4-naphthalen-2-ylphenyl]-[1]benzothiolo[2,3-b]pyridine
CID 139406437
19-(3-triphenylen-2-ylphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 90337097

Frequently Asked Questions

What is the IUPAC name of 3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine (CID 59413763) is 3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine is c1cc(-c2cnc3sc4ccccc4c3c2)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.
What is the InChIKey of 3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is NAVKWAHACBZZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21NS/c1-2-12-28-26(10-1)27-11-3-4-13-29(27)32-19-24(16-17-30(28)32)22-8-7-9-23(18-22)25-20-33-31-14-5-6-15-34(31)37-35(33)36-21-25/h1-21H.
What are the key properties of 3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine?
3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 487.63 g/mol, XLogP of 10.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 59413763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).