4-[[9-(pyridin-4-ylmethyl)thioxanthen-9-yl]methyl]pyridine

C25H20N2S — CID 14941569

IUPAC4-[[9-(pyridin-4-ylmethyl)thioxanthen-9-yl]methyl]pyridine
SMILESc1ccc2c(c1)Sc1ccccc1C2(Cc1ccncc1)Cc1ccncc1
InChIInChI=1S/C25H20N2S/c1-3-7-23-21(5-1)25(17-19-9-13-26-14-10-19,18-20-11-15-27-16-12-20)22-6-2-4-8-24(22)28-23/h1-16H,17-18H2
InChIKeyLVQFIXWSGBWGBX-UHFFFAOYSA-N
MW380.52 g/mol
LogP5.71
Rot. Bonds4

About 4-[[9-(pyridin-4-ylmethyl)thioxanthen-9-yl]methyl]pyridine

4-[[9-(pyridin-4-ylmethyl)thioxanthen-9-yl]methyl]pyridine (PubChem CID 14941569) has the molecular formula C25H20N2S and a molecular weight of 380.52 g/mol. Its IUPAC name is 4-[[9-(pyridin-4-ylmethyl)thioxanthen-9-yl]methyl]pyridine.

Molecular Properties

Compound Name4-[[9-(pyridin-4-ylmethyl)thioxanthen-9-yl]methyl]pyridine
PubChem CID14941569
Molecular FormulaC25H20N2S
Molecular Weight380.52 g/mol
Exact Mass380.13
IUPAC Name4-[[9-(pyridin-4-ylmethyl)thioxanthen-9-yl]methyl]pyridine
SMILESc1ccc2c(c1)Sc1ccccc1C2(Cc1ccncc1)Cc1ccncc1
InChIInChI=1S/C25H20N2S/c1-3-7-23-21(5-1)25(17-19-9-13-26-14-10-19,18-20-11-15-27-16-12-20)22-6-2-4-8-24(22)28-23/h1-16H,17-18H2
InChIKeyLVQFIXWSGBWGBX-UHFFFAOYSA-N
XLogP5.71
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.52
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[9-(pyridin-4-ylmethyl)thioxanthen-9-yl]methyl]pyridine?
The IUPAC name of 4-[[9-(pyridin-4-ylmethyl)thioxanthen-9-yl]methyl]pyridine (CID 14941569) is 4-[[9-(pyridin-4-ylmethyl)thioxanthen-9-yl]methyl]pyridine.
What is the SMILES notation for 4-[[9-(pyridin-4-ylmethyl)thioxanthen-9-yl]methyl]pyridine?
The canonical SMILES for 4-[[9-(pyridin-4-ylmethyl)thioxanthen-9-yl]methyl]pyridine is c1ccc2c(c1)Sc1ccccc1C2(Cc1ccncc1)Cc1ccncc1.
What is the InChIKey of 4-[[9-(pyridin-4-ylmethyl)thioxanthen-9-yl]methyl]pyridine?
The InChIKey is LVQFIXWSGBWGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2S/c1-3-7-23-21(5-1)25(17-19-9-13-26-14-10-19,18-20-11-15-27-16-12-20)22-6-2-4-8-24(22)28-23/h1-16H,17-18H2.
What are the key properties of 4-[[9-(pyridin-4-ylmethyl)thioxanthen-9-yl]methyl]pyridine?
4-[[9-(pyridin-4-ylmethyl)thioxanthen-9-yl]methyl]pyridine has a molecular weight of 380.52 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-(pyridin-4-ylmethyl)thioxanthen-9-yl]methyl]pyridine is sourced from PubChem (CID 14941569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).