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

C37H19N5OS — CID 146655998

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

10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-2'-ylphenothiazine-3,7-dicarbonitrile (PubChem CID 146655998) has the molecular formula C37H19N5OS and a molecular weight of 581.66 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'-xanthene]-2'-ylphenothiazine-3,7-dicarbonitrile.

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'-xanthene]-2'-ylphenothiazine-3,7-dicarbonitrile
• PubChem CID: 146655998
• Molecular Formula: C37H19N5OS
• Molecular Weight: 581.66 g/mol
• Exact Mass: 581.13
• IUPAC Name: 10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-2'-ylphenothiazine-3,7-dicarbonitrile
• SMILES: N#Cc1ccc2c(c1)Sc1cc(C#N)ccc1N2c1ccc2c(c1)C1(c3ccccc3O2)c2cccnc2-c2ncccc21
• InChI: InChI=1S/C37H19N5OS/c38-20-22-9-12-29-33(17-22)44-34-18-23(21-39)10-13-30(34)42(29)24-11-14-32-28(19-24)37(25-5-1-2-8-31(25)43-32)26-6-3-15-40-35(26)36-27(37)7-4-16-41-36/h1-19H
• InChIKey: HSWBLTGEEDMIPE-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 85.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.66
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'-xanthene]-2'-ylphenothiazine-3,7-dicarbonitrile?

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'-xanthene]-2'-ylphenothiazine-3,7-dicarbonitrile (CID 146655998) is 10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-2'-ylphenothiazine-3,7-dicarbonitrile.

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'-xanthene]-2'-ylphenothiazine-3,7-dicarbonitrile?

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'-xanthene]-2'-ylphenothiazine-3,7-dicarbonitrile is N#Cc1ccc2c(c1)Sc1cc(C#N)ccc1N2c1ccc2c(c1)C1(c3ccccc3O2)c2cccnc2-c2ncccc21.

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'-xanthene]-2'-ylphenothiazine-3,7-dicarbonitrile?

The InChIKey is HSWBLTGEEDMIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H19N5OS/c38-20-22-9-12-29-33(17-22)44-34-18-23(21-39)10-13-30(34)42(29)24-11-14-32-28(19-24)37(25-5-1-2-8-31(25)43-32)26-6-3-15-40-35(26)36-27(37)7-4-16-41-36/h1-19H.

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'-xanthene]-2'-ylphenothiazine-3,7-dicarbonitrile?

10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-2'-ylphenothiazine-3,7-dicarbonitrile has a molecular weight of 581.66 g/mol, XLogP of 8.62, 1 rotatable bonds, 0 hydrogen bond donors, and 7 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'-xanthene]-2'-ylphenothiazine-3,7-dicarbonitrile is sourced from PubChem (CID 146655998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).