3-methyl-4-[8-(9-methylxanthen-9-yl)dibenzothiophen-4-yl]pyridine

C32H23NOS — CID 118264518

IUPAC3-methyl-4-[8-(9-methylxanthen-9-yl)dibenzothiophen-4-yl]pyridine
SMILESCc1cnccc1-c1cccc2c1sc1ccc(C3(C)c4ccccc4Oc4ccccc43)cc12
InChIInChI=1S/C32H23NOS/c1-20-19-33-17-16-22(20)23-8-7-9-24-25-18-21(14-15-30(25)35-31(23)24)32(2)26-10-3-5-12-28(26)34-29-13-6-4-11-27(29)32/h3-19H,1-2H3
InChIKeyJBBABIGGGLOLPW-UHFFFAOYSA-N
MW469.61 g/mol
LogP8.88
Rot. Bonds2

About 3-methyl-4-[8-(9-methylxanthen-9-yl)dibenzothiophen-4-yl]pyridine

3-methyl-4-[8-(9-methylxanthen-9-yl)dibenzothiophen-4-yl]pyridine (PubChem CID 118264518) has the molecular formula C32H23NOS and a molecular weight of 469.61 g/mol. Its IUPAC name is 3-methyl-4-[8-(9-methylxanthen-9-yl)dibenzothiophen-4-yl]pyridine.

Molecular Properties

Compound Name3-methyl-4-[8-(9-methylxanthen-9-yl)dibenzothiophen-4-yl]pyridine
PubChem CID118264518
Molecular FormulaC32H23NOS
Molecular Weight469.61 g/mol
Exact Mass469.15
IUPAC Name3-methyl-4-[8-(9-methylxanthen-9-yl)dibenzothiophen-4-yl]pyridine
SMILESCc1cnccc1-c1cccc2c1sc1ccc(C3(C)c4ccccc4Oc4ccccc43)cc12
InChIInChI=1S/C32H23NOS/c1-20-19-33-17-16-22(20)23-8-7-9-24-25-18-21(14-15-30(25)35-31(23)24)32(2)26-10-3-5-12-28(26)34-29-13-6-4-11-27(29)32/h3-19H,1-2H3
InChIKeyJBBABIGGGLOLPW-UHFFFAOYSA-N
XLogP8.88
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[8-(9-methylxanthen-9-yl)dibenzothiophen-4-yl]pyridine?
The IUPAC name of 3-methyl-4-[8-(9-methylxanthen-9-yl)dibenzothiophen-4-yl]pyridine (CID 118264518) is 3-methyl-4-[8-(9-methylxanthen-9-yl)dibenzothiophen-4-yl]pyridine.
What is the SMILES notation for 3-methyl-4-[8-(9-methylxanthen-9-yl)dibenzothiophen-4-yl]pyridine?
The canonical SMILES for 3-methyl-4-[8-(9-methylxanthen-9-yl)dibenzothiophen-4-yl]pyridine is Cc1cnccc1-c1cccc2c1sc1ccc(C3(C)c4ccccc4Oc4ccccc43)cc12.
What is the InChIKey of 3-methyl-4-[8-(9-methylxanthen-9-yl)dibenzothiophen-4-yl]pyridine?
The InChIKey is JBBABIGGGLOLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23NOS/c1-20-19-33-17-16-22(20)23-8-7-9-24-25-18-21(14-15-30(25)35-31(23)24)32(2)26-10-3-5-12-28(26)34-29-13-6-4-11-27(29)32/h3-19H,1-2H3.
What are the key properties of 3-methyl-4-[8-(9-methylxanthen-9-yl)dibenzothiophen-4-yl]pyridine?
3-methyl-4-[8-(9-methylxanthen-9-yl)dibenzothiophen-4-yl]pyridine has a molecular weight of 469.61 g/mol, XLogP of 8.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[8-(9-methylxanthen-9-yl)dibenzothiophen-4-yl]pyridine is sourced from PubChem (CID 118264518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).