3-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine

C35H23NS — CID 159908537

IUPAC3-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine
SMILESC1=Cc2c(c3cc(-c4cccc(-c5cc6c(cn5)sc5ccccc56)c4)ccc3c3ccccc23)CC1
InChIInChI=1S/C35H23NS/c1-2-12-27-25(10-1)26-11-3-4-13-28(26)31-19-23(16-17-29(27)31)22-8-7-9-24(18-22)33-20-32-30-14-5-6-15-34(30)37-35(32)21-36-33/h1-3,5-12,14-21H,4,13H2
InChIKeyNWWPINXDIODZEH-UHFFFAOYSA-N
MW489.64 g/mol
LogP10.05
Rot. Bonds2

About 3-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine

3-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine (PubChem CID 159908537) has the molecular formula C35H23NS and a molecular weight of 489.64 g/mol. Its IUPAC name is 3-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name3-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine
PubChem CID159908537
Molecular FormulaC35H23NS
Molecular Weight489.64 g/mol
Exact Mass489.16
IUPAC Name3-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine
SMILESC1=Cc2c(c3cc(-c4cccc(-c5cc6c(cn5)sc5ccccc56)c4)ccc3c3ccccc23)CC1
InChIInChI=1S/C35H23NS/c1-2-12-27-25(10-1)26-11-3-4-13-28(26)31-19-23(16-17-29(27)31)22-8-7-9-24(18-22)33-20-32-30-14-5-6-15-34(30)37-35(32)21-36-33/h1-3,5-12,14-21H,4,13H2
InChIKeyNWWPINXDIODZEH-UHFFFAOYSA-N
XLogP10.05
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 510.05
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

6-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 155111528
3-[3-(9-ethenyl-10-methylphenanthren-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine
CID 155029343
2-[11,17-di(dibenzothiophen-2-yl)-24-(6,7-dihydrodibenzothiophen-2-yl)-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]dibenzothiophene
CID 89132816
2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 90295288
2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene
CID 118490703
3-(3-triphenylen-2-ylphenyl)phenanthro[9,10-c]pyridine
CID 59575305
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
2-[10-(3,5-diphenylphenyl)-3,4-dihydroanthracen-9-yl]dibenzothiophene;ethane
CID 142424800
3-(3-dibenzothiophen-2-ylphenyl)phenanthro[9,10-b]pyrazine
CID 58410043
1-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]-9H-carbazole
CID 129197677
2-phenyl-8-(10-phenyl-3,4-dihydroanthracen-9-yl)dibenzothiophene
CID 155028360
10-(3-dibenzothiophen-2-ylphenyl)phenanthro[9,10-b]pyrazine
CID 88858573

Frequently Asked Questions

What is the IUPAC name of 3-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 3-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine (CID 159908537) is 3-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 3-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 3-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine is C1=Cc2c(c3cc(-c4cccc(-c5cc6c(cn5)sc5ccccc56)c4)ccc3c3ccccc23)CC1.
What is the InChIKey of 3-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is NWWPINXDIODZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23NS/c1-2-12-27-25(10-1)26-11-3-4-13-28(26)31-19-23(16-17-29(27)31)22-8-7-9-24(18-22)33-20-32-30-14-5-6-15-34(30)37-35(32)21-36-33/h1-3,5-12,14-21H,4,13H2.
What are the key properties of 3-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine?
3-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 489.64 g/mol, XLogP of 10.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 159908537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).