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

C49H26N6OS — CID 146656176

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

9-(8'-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-3'-yl)carbazole-3,6-dicarbonitrile (PubChem CID 146656176) has the molecular formula C49H26N6OS and a molecular weight of 746.86 g/mol. Its IUPAC name is 9-(8'-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-3'-yl)carbazole-3,6-dicarbonitrile.

Molecular Properties

• Compound Name: 9-(8'-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-3'-yl)carbazole-3,6-dicarbonitrile
• PubChem CID: 146656176
• Molecular Formula: C49H26N6OS
• Molecular Weight: 746.86 g/mol
• Exact Mass: 746.19
• IUPAC Name: 9-(8'-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-3'-yl)carbazole-3,6-dicarbonitrile
• SMILES: N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2c(c1)Sc1cccc(N3c4ccccc4Oc4ccccc43)c1C21c2cccnc2-c2ncccc21
• InChI: InChI=1S/C49H26N6OS/c50-27-29-16-20-37-32(24-29)33-25-30(28-51)17-21-38(33)54(37)31-18-19-34-45(26-31)57-44-15-5-12-41(55-39-10-1-3-13-42(39)56-43-14-4-2-11-40(43)55)46(44)49(34)35-8-6-22-52-47(35)48-36(49)9-7-23-53-48/h1-26H
• InChIKey: BNCREOXEHXATBZ-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-(8'-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-3'-yl)carbazole-3,6-dicarbonitrile?

The IUPAC name of 9-(8'-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-3'-yl)carbazole-3,6-dicarbonitrile (CID 146656176) is 9-(8'-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-3'-yl)carbazole-3,6-dicarbonitrile.

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

The canonical SMILES for 9-(8'-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-3'-yl)carbazole-3,6-dicarbonitrile is N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2c(c1)Sc1cccc(N3c4ccccc4Oc4ccccc43)c1C21c2cccnc2-c2ncccc21.

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

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

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

9-(8'-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-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-(8'-phenoxazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-3'-yl)carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 146656176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).