2-[[9-(pyridin-2-ylmethyl)thioxanthen-9-yl]methyl]pyridine

C25H20N2S — CID 15678633

IUPAC2-[[9-(pyridin-2-ylmethyl)thioxanthen-9-yl]methyl]pyridine
SMILESc1ccc(CC2(Cc3ccccn3)c3ccccc3Sc3ccccc32)nc1
InChIInChI=1S/C25H20N2S/c1-3-13-23-21(11-1)25(17-19-9-5-7-15-26-19,18-20-10-6-8-16-27-20)22-12-2-4-14-24(22)28-23/h1-16H,17-18H2
InChIKeyQQVMXPVMIZKQBJ-UHFFFAOYSA-N
MW380.52 g/mol
LogP5.71
Rot. Bonds4

About 2-[[9-(pyridin-2-ylmethyl)thioxanthen-9-yl]methyl]pyridine

2-[[9-(pyridin-2-ylmethyl)thioxanthen-9-yl]methyl]pyridine (PubChem CID 15678633) has the molecular formula C25H20N2S and a molecular weight of 380.52 g/mol. Its IUPAC name is 2-[[9-(pyridin-2-ylmethyl)thioxanthen-9-yl]methyl]pyridine.

Molecular Properties

Compound Name2-[[9-(pyridin-2-ylmethyl)thioxanthen-9-yl]methyl]pyridine
PubChem CID15678633
Molecular FormulaC25H20N2S
Molecular Weight380.52 g/mol
Exact Mass380.13
IUPAC Name2-[[9-(pyridin-2-ylmethyl)thioxanthen-9-yl]methyl]pyridine
SMILESc1ccc(CC2(Cc3ccccn3)c3ccccc3Sc3ccccc32)nc1
InChIInChI=1S/C25H20N2S/c1-3-13-23-21(11-1)25(17-19-9-5-7-15-26-19,18-20-10-6-8-16-27-20)22-12-2-4-14-24(22)28-23/h1-16H,17-18H2
InChIKeyQQVMXPVMIZKQBJ-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 2-[[9-(pyridin-2-ylmethyl)thioxanthen-9-yl]methyl]pyridine?
The IUPAC name of 2-[[9-(pyridin-2-ylmethyl)thioxanthen-9-yl]methyl]pyridine (CID 15678633) is 2-[[9-(pyridin-2-ylmethyl)thioxanthen-9-yl]methyl]pyridine.
What is the SMILES notation for 2-[[9-(pyridin-2-ylmethyl)thioxanthen-9-yl]methyl]pyridine?
The canonical SMILES for 2-[[9-(pyridin-2-ylmethyl)thioxanthen-9-yl]methyl]pyridine is c1ccc(CC2(Cc3ccccn3)c3ccccc3Sc3ccccc32)nc1.
What is the InChIKey of 2-[[9-(pyridin-2-ylmethyl)thioxanthen-9-yl]methyl]pyridine?
The InChIKey is QQVMXPVMIZKQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2S/c1-3-13-23-21(11-1)25(17-19-9-5-7-15-26-19,18-20-10-6-8-16-27-20)22-12-2-4-14-24(22)28-23/h1-16H,17-18H2.
What are the key properties of 2-[[9-(pyridin-2-ylmethyl)thioxanthen-9-yl]methyl]pyridine?
2-[[9-(pyridin-2-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 2-[[9-(pyridin-2-ylmethyl)thioxanthen-9-yl]methyl]pyridine is sourced from PubChem (CID 15678633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).