2-(3-phenoxathiin-3-yl-5-triphenylen-2-ylphenyl)-6-pyridin-2-ylpyridine

C46H28N2OS — CID 88923618

IUPAC2-(3-phenoxathiin-3-yl-5-triphenylen-2-ylphenyl)-6-pyridin-2-ylpyridine
SMILESc1ccc(-c2cccc(-c3cc(-c4ccc5c(c4)Oc4ccccc4S5)cc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)n2)nc1
InChIInChI=1S/C46H28N2OS/c1-2-12-36-34(10-1)35-11-3-4-13-37(35)39-27-29(19-21-38(36)39)31-24-32(30-20-22-46-44(28-30)49-43-17-5-6-18-45(43)50-46)26-33(25-31)40-15-9-16-42(48-40)41-14-7-8-23-47-41/h1-28H
InChIKeyXYDKZSWQXMEVPE-UHFFFAOYSA-N
MW656.81 g/mol
LogP12.86
Rot. Bonds4

About 2-(3-phenoxathiin-3-yl-5-triphenylen-2-ylphenyl)-6-pyridin-2-ylpyridine

2-(3-phenoxathiin-3-yl-5-triphenylen-2-ylphenyl)-6-pyridin-2-ylpyridine (PubChem CID 88923618) has the molecular formula C46H28N2OS and a molecular weight of 656.81 g/mol. Its IUPAC name is 2-(3-phenoxathiin-3-yl-5-triphenylen-2-ylphenyl)-6-pyridin-2-ylpyridine.

Molecular Properties

Compound Name2-(3-phenoxathiin-3-yl-5-triphenylen-2-ylphenyl)-6-pyridin-2-ylpyridine
PubChem CID88923618
Molecular FormulaC46H28N2OS
Molecular Weight656.81 g/mol
Exact Mass656.19
IUPAC Name2-(3-phenoxathiin-3-yl-5-triphenylen-2-ylphenyl)-6-pyridin-2-ylpyridine
SMILESc1ccc(-c2cccc(-c3cc(-c4ccc5c(c4)Oc4ccccc4S5)cc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)n2)nc1
InChIInChI=1S/C46H28N2OS/c1-2-12-36-34(10-1)35-11-3-4-13-37(35)39-27-29(19-21-38(36)39)31-24-32(30-20-22-46-44(28-30)49-43-17-5-6-18-45(43)50-46)26-33(25-31)40-15-9-16-42(48-40)41-14-7-8-23-47-41/h1-28H
InChIKeyXYDKZSWQXMEVPE-UHFFFAOYSA-N
XLogP12.86
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.81
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-phenoxathiin-3-yl-5-triphenylen-2-ylphenyl)-6-pyridin-2-ylpyridine?
The IUPAC name of 2-(3-phenoxathiin-3-yl-5-triphenylen-2-ylphenyl)-6-pyridin-2-ylpyridine (CID 88923618) is 2-(3-phenoxathiin-3-yl-5-triphenylen-2-ylphenyl)-6-pyridin-2-ylpyridine.
What is the SMILES notation for 2-(3-phenoxathiin-3-yl-5-triphenylen-2-ylphenyl)-6-pyridin-2-ylpyridine?
The canonical SMILES for 2-(3-phenoxathiin-3-yl-5-triphenylen-2-ylphenyl)-6-pyridin-2-ylpyridine is c1ccc(-c2cccc(-c3cc(-c4ccc5c(c4)Oc4ccccc4S5)cc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)n2)nc1.
What is the InChIKey of 2-(3-phenoxathiin-3-yl-5-triphenylen-2-ylphenyl)-6-pyridin-2-ylpyridine?
The InChIKey is XYDKZSWQXMEVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2OS/c1-2-12-36-34(10-1)35-11-3-4-13-37(35)39-27-29(19-21-38(36)39)31-24-32(30-20-22-46-44(28-30)49-43-17-5-6-18-45(43)50-46)26-33(25-31)40-15-9-16-42(48-40)41-14-7-8-23-47-41/h1-28H.
What are the key properties of 2-(3-phenoxathiin-3-yl-5-triphenylen-2-ylphenyl)-6-pyridin-2-ylpyridine?
2-(3-phenoxathiin-3-yl-5-triphenylen-2-ylphenyl)-6-pyridin-2-ylpyridine has a molecular weight of 656.81 g/mol, XLogP of 12.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenoxathiin-3-yl-5-triphenylen-2-ylphenyl)-6-pyridin-2-ylpyridine is sourced from PubChem (CID 88923618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).