9-(6'-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-1'-yl)carbazole-3-carbonitrile

C48H27N5OS — CID 146656175

About 9-(6'-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-1'-yl)carbazole-3-carbonitrile

9-(6'-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-1'-yl)carbazole-3-carbonitrile (PubChem CID 146656175) has the molecular formula C48H27N5OS and a molecular weight of 721.85 g/mol. Its IUPAC name is 9-(6'-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-1'-yl)carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-(6'-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-1'-yl)carbazole-3-carbonitrile
• PubChem CID: 146656175
• Molecular Formula: C48H27N5OS
• Molecular Weight: 721.85 g/mol
• Exact Mass: 721.19
• IUPAC Name: 9-(6'-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-1'-yl)carbazole-3-carbonitrile
• SMILES: N#Cc1ccc2c(c1)c1ccccc1n2-c1cccc2c1C1(c3ccc(N4c5ccccc5Oc5ccccc54)cc3S2)c2cccnc2-c2ncccc21
• InChI: InChI=1S/C48H27N5OS/c49-28-29-20-23-37-32(26-29)31-10-1-2-13-36(31)53(37)40-16-7-19-43-45(40)48(34-11-8-24-50-46(34)47-35(48)12-9-25-51-47)33-22-21-30(27-44(33)55-43)52-38-14-3-5-17-41(38)54-42-18-6-4-15-39(42)52/h1-27H
• InChIKey: KSMHMJJZBXNEFC-UHFFFAOYSA-N
• XLogP: 11.85
• TPSA: 66.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.85
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-(6'-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-1'-yl)carbazole-3-carbonitrile?

The IUPAC name of 9-(6'-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-1'-yl)carbazole-3-carbonitrile (CID 146656175) is 9-(6'-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-1'-yl)carbazole-3-carbonitrile.

What is the SMILES notation for 9-(6'-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-1'-yl)carbazole-3-carbonitrile?

The canonical SMILES for 9-(6'-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-1'-yl)carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1cccc2c1C1(c3ccc(N4c5ccccc5Oc5ccccc54)cc3S2)c2cccnc2-c2ncccc21.

What is the InChIKey of 9-(6'-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-1'-yl)carbazole-3-carbonitrile?

The InChIKey is KSMHMJJZBXNEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N5OS/c49-28-29-20-23-37-32(26-29)31-10-1-2-13-36(31)53(37)40-16-7-19-43-45(40)48(34-11-8-24-50-46(34)47-35(48)12-9-25-51-47)33-22-21-30(27-44(33)55-43)52-38-14-3-5-17-41(38)54-42-18-6-4-15-39(42)52/h1-27H.

What are the key properties of 9-(6'-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-1'-yl)carbazole-3-carbonitrile?

9-(6'-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-1'-yl)carbazole-3-carbonitrile has a molecular weight of 721.85 g/mol, XLogP of 11.85, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(6'-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-1'-yl)carbazole-3-carbonitrile is sourced from PubChem (CID 146656175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).