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

C61H33N7S — CID 146656157

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

9-[9-(5-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-3'-yl)carbazol-3-yl]carbazole-3,6-dicarbonitrile (PubChem CID 146656157) has the molecular formula C61H33N7S and a molecular weight of 896.05 g/mol. Its IUPAC name is 9-[9-(5-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-3'-yl)carbazol-3-yl]carbazole-3,6-dicarbonitrile.

Molecular Properties

• Compound Name: 9-[9-(5-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-3'-yl)carbazol-3-yl]carbazole-3,6-dicarbonitrile
• PubChem CID: 146656157
• Molecular Formula: C61H33N7S
• Molecular Weight: 896.05 g/mol
• Exact Mass: 895.25
• IUPAC Name: 9-[9-(5-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-3'-yl)carbazol-3-yl]carbazole-3,6-dicarbonitrile
• SMILES: N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)Sc1ccccc1C21c2cccnc2-c2ncc(-n3c4ccccc4c4ccccc43)cc21
• InChI: InChI=1S/C61H33N7S/c62-33-36-19-24-54-44(28-36)45-29-37(34-63)20-25-55(45)66(54)38-22-26-56-46(30-38)43-12-3-7-17-53(43)67(56)39-21-23-48-58(32-39)69-57-18-8-4-13-47(57)61(48)49-14-9-27-64-59(49)60-50(61)31-40(35-65-60)68-51-15-5-1-10-41(51)42-11-2-6-16-52(42)68/h1-32,35H
• InChIKey: QBWXDVDTADMGJM-UHFFFAOYSA-N
• XLogP: 14.34
• TPSA: 88.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.05
LogP ≤ 5	14.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 9-[9-(5-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-3'-yl)carbazol-3-yl]carbazole-3,6-dicarbonitrile (CID 146656157) is 9-[9-(5-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-3'-yl)carbazol-3-yl]carbazole-3,6-dicarbonitrile.

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

The canonical SMILES for 9-[9-(5-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-3'-yl)carbazol-3-yl]carbazole-3,6-dicarbonitrile is N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)Sc1ccccc1C21c2cccnc2-c2ncc(-n3c4ccccc4c4ccccc43)cc21.

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

The InChIKey is QBWXDVDTADMGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H33N7S/c62-33-36-19-24-54-44(28-36)45-29-37(34-63)20-25-55(45)66(54)38-22-26-56-46(30-38)43-12-3-7-17-53(43)67(56)39-21-23-48-58(32-39)69-57-18-8-4-13-47(57)61(48)49-14-9-27-64-59(49)60-50(61)31-40(35-65-60)68-51-15-5-1-10-41(51)42-11-2-6-16-52(42)68/h1-32,35H.

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

9-[9-(5-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-3'-yl)carbazol-3-yl]carbazole-3,6-dicarbonitrile has a molecular weight of 896.05 g/mol, XLogP of 14.34, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[9-(5-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-3'-yl)carbazol-3-yl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 146656157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).