2,4,5-triphenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide

C26H19NOS — CID 102134073

IUPAC2,4,5-triphenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide
SMILESO=S1(c2ccccc2)=NC(c2ccccc2)=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C26H19NOS/c28-29(22-16-8-3-9-17-22)24-19-11-10-18-23(24)25(20-12-4-1-5-13-20)26(27-29)21-14-6-2-7-15-21/h1-19H
InChIKeyZLVKUNNEOHBVOO-UHFFFAOYSA-N
MW393.51 g/mol
LogP6.50
Rot. Bonds3

About 2,4,5-triphenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide

2,4,5-triphenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide (PubChem CID 102134073) has the molecular formula C26H19NOS and a molecular weight of 393.51 g/mol. Its IUPAC name is 2,4,5-triphenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide.

Molecular Properties

Compound Name2,4,5-triphenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide
PubChem CID102134073
Molecular FormulaC26H19NOS
Molecular Weight393.51 g/mol
Exact Mass393.12
IUPAC Name2,4,5-triphenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide
SMILESO=S1(c2ccccc2)=NC(c2ccccc2)=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C26H19NOS/c28-29(22-16-8-3-9-17-22)24-19-11-10-18-23(24)25(20-12-4-1-5-13-20)26(27-29)21-14-6-2-7-15-21/h1-19H
InChIKeyZLVKUNNEOHBVOO-UHFFFAOYSA-N
XLogP6.50
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-triphenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide?
The IUPAC name of 2,4,5-triphenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide (CID 102134073) is 2,4,5-triphenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide.
What is the SMILES notation for 2,4,5-triphenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide?
The canonical SMILES for 2,4,5-triphenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide is O=S1(c2ccccc2)=NC(c2ccccc2)=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 2,4,5-triphenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide?
The InChIKey is ZLVKUNNEOHBVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NOS/c28-29(22-16-8-3-9-17-22)24-19-11-10-18-23(24)25(20-12-4-1-5-13-20)26(27-29)21-14-6-2-7-15-21/h1-19H.
What are the key properties of 2,4,5-triphenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide?
2,4,5-triphenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide has a molecular weight of 393.51 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-triphenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide is sourced from PubChem (CID 102134073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).