5-[9-(2-phenylethynyl)thioxanthen-9-yl]-2-[5-[9-(2-phenylethynyl)thioxanthen-9-yl]-2-pyridinyl]pyridine

C52H32N2S2 — CID 153299286

IUPAC5-[9-(2-phenylethynyl)thioxanthen-9-yl]-2-[5-[9-(2-phenylethynyl)thioxanthen-9-yl]-2-pyridinyl]pyridine
SMILESC(#CC1(c2ccc(-c3ccc(C4(C#Cc5ccccc5)c5ccccc5Sc5ccccc54)cn3)nc2)c2ccccc2Sc2ccccc21)c1ccccc1
InChIInChI=1S/C52H32N2S2/c1-3-15-37(16-4-1)31-33-51(41-19-7-11-23-47(41)55-48-24-12-8-20-42(48)51)39-27-29-45(53-35-39)46-30-28-40(36-54-46)52(34-32-38-17-5-2-6-18-38)43-21-9-13-25-49(43)56-50-26-14-10-22-44(50)52/h1-30,35-36H
InChIKeyGQLYQWOILJJGOT-UHFFFAOYSA-N
MW748.98 g/mol
LogP11.85
Rot. Bonds3

About 5-[9-(2-phenylethynyl)thioxanthen-9-yl]-2-[5-[9-(2-phenylethynyl)thioxanthen-9-yl]-2-pyridinyl]pyridine

5-[9-(2-phenylethynyl)thioxanthen-9-yl]-2-[5-[9-(2-phenylethynyl)thioxanthen-9-yl]-2-pyridinyl]pyridine (PubChem CID 153299286) has the molecular formula C52H32N2S2 and a molecular weight of 748.98 g/mol. Its IUPAC name is 5-[9-(2-phenylethynyl)thioxanthen-9-yl]-2-[5-[9-(2-phenylethynyl)thioxanthen-9-yl]-2-pyridinyl]pyridine.

Molecular Properties

Compound Name5-[9-(2-phenylethynyl)thioxanthen-9-yl]-2-[5-[9-(2-phenylethynyl)thioxanthen-9-yl]-2-pyridinyl]pyridine
PubChem CID153299286
Molecular FormulaC52H32N2S2
Molecular Weight748.98 g/mol
Exact Mass748.20
IUPAC Name5-[9-(2-phenylethynyl)thioxanthen-9-yl]-2-[5-[9-(2-phenylethynyl)thioxanthen-9-yl]-2-pyridinyl]pyridine
SMILESC(#CC1(c2ccc(-c3ccc(C4(C#Cc5ccccc5)c5ccccc5Sc5ccccc54)cn3)nc2)c2ccccc2Sc2ccccc21)c1ccccc1
InChIInChI=1S/C52H32N2S2/c1-3-15-37(16-4-1)31-33-51(41-19-7-11-23-47(41)55-48-24-12-8-20-42(48)51)39-27-29-45(53-35-39)46-30-28-40(36-54-46)52(34-32-38-17-5-2-6-18-38)43-21-9-13-25-49(43)56-50-26-14-10-22-44(50)52/h1-30,35-36H
InChIKeyGQLYQWOILJJGOT-UHFFFAOYSA-N
XLogP11.85
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.98
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[9-(2-phenylethynyl)thioxanthen-9-yl]-2-[5-[9-(2-phenylethynyl)thioxanthen-9-yl]-2-pyridinyl]pyridine?
The IUPAC name of 5-[9-(2-phenylethynyl)thioxanthen-9-yl]-2-[5-[9-(2-phenylethynyl)thioxanthen-9-yl]-2-pyridinyl]pyridine (CID 153299286) is 5-[9-(2-phenylethynyl)thioxanthen-9-yl]-2-[5-[9-(2-phenylethynyl)thioxanthen-9-yl]-2-pyridinyl]pyridine.
What is the SMILES notation for 5-[9-(2-phenylethynyl)thioxanthen-9-yl]-2-[5-[9-(2-phenylethynyl)thioxanthen-9-yl]-2-pyridinyl]pyridine?
The canonical SMILES for 5-[9-(2-phenylethynyl)thioxanthen-9-yl]-2-[5-[9-(2-phenylethynyl)thioxanthen-9-yl]-2-pyridinyl]pyridine is C(#CC1(c2ccc(-c3ccc(C4(C#Cc5ccccc5)c5ccccc5Sc5ccccc54)cn3)nc2)c2ccccc2Sc2ccccc21)c1ccccc1.
What is the InChIKey of 5-[9-(2-phenylethynyl)thioxanthen-9-yl]-2-[5-[9-(2-phenylethynyl)thioxanthen-9-yl]-2-pyridinyl]pyridine?
The InChIKey is GQLYQWOILJJGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2S2/c1-3-15-37(16-4-1)31-33-51(41-19-7-11-23-47(41)55-48-24-12-8-20-42(48)51)39-27-29-45(53-35-39)46-30-28-40(36-54-46)52(34-32-38-17-5-2-6-18-38)43-21-9-13-25-49(43)56-50-26-14-10-22-44(50)52/h1-30,35-36H.
What are the key properties of 5-[9-(2-phenylethynyl)thioxanthen-9-yl]-2-[5-[9-(2-phenylethynyl)thioxanthen-9-yl]-2-pyridinyl]pyridine?
5-[9-(2-phenylethynyl)thioxanthen-9-yl]-2-[5-[9-(2-phenylethynyl)thioxanthen-9-yl]-2-pyridinyl]pyridine has a molecular weight of 748.98 g/mol, XLogP of 11.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-(2-phenylethynyl)thioxanthen-9-yl]-2-[5-[9-(2-phenylethynyl)thioxanthen-9-yl]-2-pyridinyl]pyridine is sourced from PubChem (CID 153299286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).