9-(10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-ylphenothiazin-3-yl)carbazole-3,6-dicarbonitrile

C49H26N6OS — CID 146655707

About 9-(10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-ylphenothiazin-3-yl)carbazole-3,6-dicarbonitrile

9-(10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-ylphenothiazin-3-yl)carbazole-3,6-dicarbonitrile (PubChem CID 146655707) has the molecular formula C49H26N6OS and a molecular weight of 746.86 g/mol. Its IUPAC name is 9-(10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-ylphenothiazin-3-yl)carbazole-3,6-dicarbonitrile.

Molecular Properties

• Compound Name: 9-(10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-ylphenothiazin-3-yl)carbazole-3,6-dicarbonitrile
• PubChem CID: 146655707
• Molecular Formula: C49H26N6OS
• Molecular Weight: 746.86 g/mol
• Exact Mass: 746.19
• IUPAC Name: 9-(10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-ylphenothiazin-3-yl)carbazole-3,6-dicarbonitrile
• SMILES: N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2c(c1)Sc1ccccc1N2c1ccc2c(c1)Oc1ccccc1C21c2cccnc2-c2ncccc21
• InChI: InChI=1S/C49H26N6OS/c50-27-29-13-18-39-33(23-29)34-24-30(28-51)14-19-40(34)54(39)32-16-20-42-46(26-32)57-45-12-4-2-10-41(45)55(42)31-15-17-36-44(25-31)56-43-11-3-1-7-35(43)49(36)37-8-5-21-52-47(37)48-38(49)9-6-22-53-48/h1-26H
• InChIKey: AOIUEASONNGWHJ-UHFFFAOYSA-N
• XLogP: 11.72
• TPSA: 90.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.86
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-(10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-ylphenothiazin-3-yl)carbazole-3,6-dicarbonitrile?

The IUPAC name of 9-(10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-ylphenothiazin-3-yl)carbazole-3,6-dicarbonitrile (CID 146655707) is 9-(10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-ylphenothiazin-3-yl)carbazole-3,6-dicarbonitrile.

What is the SMILES notation for 9-(10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-ylphenothiazin-3-yl)carbazole-3,6-dicarbonitrile?

The canonical SMILES for 9-(10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-ylphenothiazin-3-yl)carbazole-3,6-dicarbonitrile is N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2c(c1)Sc1ccccc1N2c1ccc2c(c1)Oc1ccccc1C21c2cccnc2-c2ncccc21.

What is the InChIKey of 9-(10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-ylphenothiazin-3-yl)carbazole-3,6-dicarbonitrile?

The InChIKey is AOIUEASONNGWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H26N6OS/c50-27-29-13-18-39-33(23-29)34-24-30(28-51)14-19-40(34)54(39)32-16-20-42-46(26-32)57-45-12-4-2-10-41(45)55(42)31-15-17-36-44(25-31)56-43-11-3-1-7-35(43)49(36)37-8-5-21-52-47(37)48-38(49)9-6-22-53-48/h1-26H.

What are the key properties of 9-(10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-ylphenothiazin-3-yl)carbazole-3,6-dicarbonitrile?

9-(10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-ylphenothiazin-3-yl)carbazole-3,6-dicarbonitrile has a molecular weight of 746.86 g/mol, XLogP of 11.72, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-ylphenothiazin-3-yl)carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 146655707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).