9-[5,11-di(carbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-2'-yl]carbazole-3,6-dicarbonitrile

C61H33N7S — CID 146654968

About 9-[5,11-di(carbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-2'-yl]carbazole-3,6-dicarbonitrile

9-[5,11-di(carbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-2'-yl]carbazole-3,6-dicarbonitrile (PubChem CID 146654968) has the molecular formula C61H33N7S and a molecular weight of 896.05 g/mol. Its IUPAC name is 9-[5,11-di(carbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-2'-yl]carbazole-3,6-dicarbonitrile.

Molecular Properties

• Compound Name: 9-[5,11-di(carbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-2'-yl]carbazole-3,6-dicarbonitrile
• PubChem CID: 146654968
• Molecular Formula: C61H33N7S
• Molecular Weight: 896.05 g/mol
• Exact Mass: 895.25
• IUPAC Name: 9-[5,11-di(carbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-2'-yl]carbazole-3,6-dicarbonitrile
• SMILES: N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2c(c1)C1(c3ccccc3S2)c2cc(-n3c4ccccc4c4ccccc43)cnc2-c2ncc(-n3c4ccccc4c4ccccc43)cc21
• InChI: InChI=1S/C61H33N7S/c62-32-36-21-24-55-45(27-36)46-28-37(33-63)22-25-56(46)66(55)38-23-26-58-48(29-38)61(47-15-5-10-20-57(47)69-58)49-30-39(67-51-16-6-1-11-41(51)42-12-2-7-17-52(42)67)34-64-59(49)60-50(61)31-40(35-65-60)68-53-18-8-3-13-43(53)44-14-4-9-19-54(44)68/h1-31,34-35H
• InChIKey: GACAQUCAXDXOFL-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-[5,11-di(carbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-2'-yl]carbazole-3,6-dicarbonitrile?

The IUPAC name of 9-[5,11-di(carbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-2'-yl]carbazole-3,6-dicarbonitrile (CID 146654968) is 9-[5,11-di(carbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-2'-yl]carbazole-3,6-dicarbonitrile.

What is the SMILES notation for 9-[5,11-di(carbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-2'-yl]carbazole-3,6-dicarbonitrile?

The canonical SMILES for 9-[5,11-di(carbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-2'-yl]carbazole-3,6-dicarbonitrile is N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2c(c1)C1(c3ccccc3S2)c2cc(-n3c4ccccc4c4ccccc43)cnc2-c2ncc(-n3c4ccccc4c4ccccc43)cc21.

What is the InChIKey of 9-[5,11-di(carbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-2'-yl]carbazole-3,6-dicarbonitrile?

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

What are the key properties of 9-[5,11-di(carbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-2'-yl]carbazole-3,6-dicarbonitrile?

9-[5,11-di(carbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-2'-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-[5,11-di(carbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-2'-yl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 146654968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).