3-(4b,8a-dihydrotriphenylen-2-yl)-[1]benzothiolo[2,3-b]pyridine

C29H19NS — CID 147001662

IUPAC3-(4b,8a-dihydrotriphenylen-2-yl)-[1]benzothiolo[2,3-b]pyridine
SMILESC1=CC2c3ccccc3-c3cc(-c4cnc5sc6ccccc6c5c4)ccc3C2C=C1
InChIInChI=1S/C29H19NS/c1-2-9-22-20(7-1)21-8-3-4-10-23(21)26-15-18(13-14-24(22)26)19-16-27-25-11-5-6-12-28(25)31-29(27)30-17-19/h1-17,20,22H
InChIKeyASDMBBDYHLTSTG-UHFFFAOYSA-N
MW413.55 g/mol
LogP8.09
Rot. Bonds1

About 3-(4b,8a-dihydrotriphenylen-2-yl)-[1]benzothiolo[2,3-b]pyridine

3-(4b,8a-dihydrotriphenylen-2-yl)-[1]benzothiolo[2,3-b]pyridine (PubChem CID 147001662) has the molecular formula C29H19NS and a molecular weight of 413.55 g/mol. Its IUPAC name is 3-(4b,8a-dihydrotriphenylen-2-yl)-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(4b,8a-dihydrotriphenylen-2-yl)-[1]benzothiolo[2,3-b]pyridine
PubChem CID147001662
Molecular FormulaC29H19NS
Molecular Weight413.55 g/mol
Exact Mass413.12
IUPAC Name3-(4b,8a-dihydrotriphenylen-2-yl)-[1]benzothiolo[2,3-b]pyridine
SMILESC1=CC2c3ccccc3-c3cc(-c4cnc5sc6ccccc6c5c4)ccc3C2C=C1
InChIInChI=1S/C29H19NS/c1-2-9-22-20(7-1)21-8-3-4-10-23(21)26-15-18(13-14-24(22)26)19-16-27-25-11-5-6-12-28(25)31-29(27)30-17-19/h1-17,20,22H
InChIKeyASDMBBDYHLTSTG-UHFFFAOYSA-N
XLogP8.09
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.55
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine
CID 59413763
2-(4b,8a-dihydrotriphenylen-2-yl)-4-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 166565407
3-[3-(4,6-diphenylpyrimidin-2-yl)-4-naphthalen-2-ylphenyl]-[1]benzothiolo[2,3-b]pyridine
CID 139406437
2-[7-(4b,8a-dihydrotriphenylen-2-yl)dibenzothiophen-3-yl]-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine
CID 155002467
6-(4-tetraphenylen-1-ylphenyl)-[1]benzothiolo[2,3-b]pyridine;6-(4-tetraphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine;2-(4-tetraphenylen-1-ylphenyl)dibenzothiophene;2-(4-tetraphenylen-2-ylphenyl)dibenzothiophene
CID 157325985
4-[3-[3-(4-bromophenyl)phenyl]-9H-fluoren-9-yl]dibenzothiophene
CID 118462628
2-[3-[3-(5a,9a-dihydrodibenzothiophen-2-yl)phenyl]phenyl]dibenzothiophene
CID 163579356
9-dibenzothiophen-4-yl-3-(9-phenyl-9H-fluoren-3-yl)carbazole
CID 126755928
3-[3-[3-[3-(4b,8a-dihydrophenanthro[9,10-b]pyrazin-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 123198771
3-(3-dibenzothiophen-2-yl-9H-fluoren-9-yl)-1-phenylbenzo[f]quinazoline
CID 166934048
2-[3-[8-(6b,10a-dihydrofluoranthen-3-yl)-2,3-dihydrodibenzothiophen-1-yl]phenyl]-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazine
CID 148742636
10-[4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063369

Frequently Asked Questions

What is the IUPAC name of 3-(4b,8a-dihydrotriphenylen-2-yl)-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 3-(4b,8a-dihydrotriphenylen-2-yl)-[1]benzothiolo[2,3-b]pyridine (CID 147001662) is 3-(4b,8a-dihydrotriphenylen-2-yl)-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 3-(4b,8a-dihydrotriphenylen-2-yl)-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 3-(4b,8a-dihydrotriphenylen-2-yl)-[1]benzothiolo[2,3-b]pyridine is C1=CC2c3ccccc3-c3cc(-c4cnc5sc6ccccc6c5c4)ccc3C2C=C1.
What is the InChIKey of 3-(4b,8a-dihydrotriphenylen-2-yl)-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is ASDMBBDYHLTSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19NS/c1-2-9-22-20(7-1)21-8-3-4-10-23(21)26-15-18(13-14-24(22)26)19-16-27-25-11-5-6-12-28(25)31-29(27)30-17-19/h1-17,20,22H.
What are the key properties of 3-(4b,8a-dihydrotriphenylen-2-yl)-[1]benzothiolo[2,3-b]pyridine?
3-(4b,8a-dihydrotriphenylen-2-yl)-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 413.55 g/mol, XLogP of 8.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4b,8a-dihydrotriphenylen-2-yl)-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 147001662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).