10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-5-ylphenoxazine

C35H21N3OS — CID 146654617

About 10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-5-ylphenoxazine

10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-5-ylphenoxazine (PubChem CID 146654617) has the molecular formula C35H21N3OS and a molecular weight of 531.64 g/mol. Its IUPAC name is 10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-5-ylphenoxazine.

Molecular Properties

• Compound Name: 10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-5-ylphenoxazine
• PubChem CID: 146654617
• Molecular Formula: C35H21N3OS
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.14
• IUPAC Name: 10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-5-ylphenoxazine
• SMILES: c1ccc2c(c1)Oc1ccccc1N2c1cnc2c(c1)C1(c3ccccc3Sc3ccccc31)c1cccnc1-2
• InChI: InChI=1S/C35H21N3OS/c1-7-17-31-23(10-1)35(24-11-2-8-18-32(24)40-31)25-12-9-19-36-33(25)34-26(35)20-22(21-37-34)38-27-13-3-5-15-29(27)39-30-16-6-4-14-28(30)38/h1-21H
• InChIKey: PAQBKXDBURQODK-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 38.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-5-ylphenoxazine?

The IUPAC name of 10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-5-ylphenoxazine (CID 146654617) is 10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-5-ylphenoxazine.

What is the SMILES notation for 10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-5-ylphenoxazine?

The canonical SMILES for 10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-5-ylphenoxazine is c1ccc2c(c1)Oc1ccccc1N2c1cnc2c(c1)C1(c3ccccc3Sc3ccccc31)c1cccnc1-2.

What is the InChIKey of 10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-5-ylphenoxazine?

The InChIKey is PAQBKXDBURQODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N3OS/c1-7-17-31-23(10-1)35(24-11-2-8-18-32(24)40-31)25-12-9-19-36-33(25)34-26(35)20-22(21-37-34)38-27-13-3-5-15-29(27)39-30-16-6-4-14-28(30)38/h1-21H.

What are the key properties of 10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-5-ylphenoxazine?

10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-5-ylphenoxazine has a molecular weight of 531.64 g/mol, XLogP of 8.88, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-5-ylphenoxazine is sourced from PubChem (CID 146654617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).