2-phenoxathiin-2-yl-6-triphenylen-2-ylpyridine

C35H21NOS — CID 88923267

IUPAC2-phenoxathiin-2-yl-6-triphenylen-2-ylpyridine
SMILESc1cc(-c2ccc3c(c2)Sc2ccccc2O3)nc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1
InChIInChI=1S/C35H21NOS/c1-2-10-26-24(8-1)25-9-3-4-11-27(25)29-20-22(16-18-28(26)29)30-12-7-13-31(36-30)23-17-19-33-35(21-23)38-34-15-6-5-14-32(34)37-33/h1-21H
InChIKeyJIHPDDFVEJBVPZ-UHFFFAOYSA-N
MW503.63 g/mol
LogP10.13
Rot. Bonds2

About 2-phenoxathiin-2-yl-6-triphenylen-2-ylpyridine

2-phenoxathiin-2-yl-6-triphenylen-2-ylpyridine (PubChem CID 88923267) has the molecular formula C35H21NOS and a molecular weight of 503.63 g/mol. Its IUPAC name is 2-phenoxathiin-2-yl-6-triphenylen-2-ylpyridine.

Molecular Properties

Compound Name2-phenoxathiin-2-yl-6-triphenylen-2-ylpyridine
PubChem CID88923267
Molecular FormulaC35H21NOS
Molecular Weight503.63 g/mol
Exact Mass503.13
IUPAC Name2-phenoxathiin-2-yl-6-triphenylen-2-ylpyridine
SMILESc1cc(-c2ccc3c(c2)Sc2ccccc2O3)nc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1
InChIInChI=1S/C35H21NOS/c1-2-10-26-24(8-1)25-9-3-4-11-27(25)29-20-22(16-18-28(26)29)30-12-7-13-31(36-30)23-17-19-33-35(21-23)38-34-15-6-5-14-32(34)37-33/h1-21H
InChIKeyJIHPDDFVEJBVPZ-UHFFFAOYSA-N
XLogP10.13
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.63
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-phenoxathiin-2-yl-6-triphenylen-2-ylpyridine?
The IUPAC name of 2-phenoxathiin-2-yl-6-triphenylen-2-ylpyridine (CID 88923267) is 2-phenoxathiin-2-yl-6-triphenylen-2-ylpyridine.
What is the SMILES notation for 2-phenoxathiin-2-yl-6-triphenylen-2-ylpyridine?
The canonical SMILES for 2-phenoxathiin-2-yl-6-triphenylen-2-ylpyridine is c1cc(-c2ccc3c(c2)Sc2ccccc2O3)nc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.
What is the InChIKey of 2-phenoxathiin-2-yl-6-triphenylen-2-ylpyridine?
The InChIKey is JIHPDDFVEJBVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21NOS/c1-2-10-26-24(8-1)25-9-3-4-11-27(25)29-20-22(16-18-28(26)29)30-12-7-13-31(36-30)23-17-19-33-35(21-23)38-34-15-6-5-14-32(34)37-33/h1-21H.
What are the key properties of 2-phenoxathiin-2-yl-6-triphenylen-2-ylpyridine?
2-phenoxathiin-2-yl-6-triphenylen-2-ylpyridine has a molecular weight of 503.63 g/mol, XLogP of 10.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxathiin-2-yl-6-triphenylen-2-ylpyridine is sourced from PubChem (CID 88923267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).