9-[9-[5-(3-cyanocarbazol-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]carbazol-3-yl]carbazole-3-carbonitrile

C61H33N7S — CID 146654638

About 9-[9-[5-(3-cyanocarbazol-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]carbazol-3-yl]carbazole-3-carbonitrile

9-[9-[5-(3-cyanocarbazol-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]carbazol-3-yl]carbazole-3-carbonitrile (PubChem CID 146654638) has the molecular formula C61H33N7S and a molecular weight of 896.05 g/mol. Its IUPAC name is 9-[9-[5-(3-cyanocarbazol-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]carbazol-3-yl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[9-[5-(3-cyanocarbazol-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]carbazol-3-yl]carbazole-3-carbonitrile
• PubChem CID: 146654638
• Molecular Formula: C61H33N7S
• Molecular Weight: 896.05 g/mol
• Exact Mass: 895.25
• IUPAC Name: 9-[9-[5-(3-cyanocarbazol-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]carbazol-3-yl]carbazole-3-carbonitrile
• SMILES: N#Cc1ccc2c(c1)c1ccccc1n2-c1cnc2c(c1)C1(c3ccccc3Sc3ccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7cc(C#N)ccc76)ccc54)cc31)c1cccnc1-2
• InChI: InChI=1S/C61H33N7S/c62-33-36-19-23-54-44(28-36)41-10-1-5-15-51(41)66(54)38-21-25-56-46(30-38)43-12-3-6-16-52(43)67(56)39-22-26-58-49(31-39)61(47-13-4-8-18-57(47)69-58)48-14-9-27-64-59(48)60-50(61)32-40(35-65-60)68-53-17-7-2-11-42(53)45-29-37(34-63)20-24-55(45)68/h1-32,35H
• InChIKey: RHOZZVFSRFGQKJ-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-(3-cyanocarbazol-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]carbazol-3-yl]carbazole-3-carbonitrile?

The IUPAC name of 9-[9-[5-(3-cyanocarbazol-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]carbazol-3-yl]carbazole-3-carbonitrile (CID 146654638) is 9-[9-[5-(3-cyanocarbazol-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]carbazol-3-yl]carbazole-3-carbonitrile.

What is the SMILES notation for 9-[9-[5-(3-cyanocarbazol-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]carbazol-3-yl]carbazole-3-carbonitrile?

The canonical SMILES for 9-[9-[5-(3-cyanocarbazol-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]carbazol-3-yl]carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1cnc2c(c1)C1(c3ccccc3Sc3ccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7cc(C#N)ccc76)ccc54)cc31)c1cccnc1-2.

What is the InChIKey of 9-[9-[5-(3-cyanocarbazol-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]carbazol-3-yl]carbazole-3-carbonitrile?

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

What are the key properties of 9-[9-[5-(3-cyanocarbazol-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]carbazol-3-yl]carbazole-3-carbonitrile?

9-[9-[5-(3-cyanocarbazol-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]carbazol-3-yl]carbazole-3-carbonitrile 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-(3-cyanocarbazol-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]carbazol-3-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 146654638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).