9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-ylpyrido[3,4-b]indole-6-carbonitrile

C35H19N5S — CID 146655836

About 9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-ylpyrido[3,4-b]indole-6-carbonitrile

9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-ylpyrido[3,4-b]indole-6-carbonitrile (PubChem CID 146655836) has the molecular formula C35H19N5S and a molecular weight of 541.64 g/mol. Its IUPAC name is 9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-ylpyrido[3,4-b]indole-6-carbonitrile.

Molecular Properties

• Compound Name: 9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-ylpyrido[3,4-b]indole-6-carbonitrile
• PubChem CID: 146655836
• Molecular Formula: C35H19N5S
• Molecular Weight: 541.64 g/mol
• Exact Mass: 541.14
• IUPAC Name: 9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-ylpyrido[3,4-b]indole-6-carbonitrile
• SMILES: N#Cc1ccc2c(c1)c1ccncc1n2-c1cccc2c1Sc1ccccc1C21c2cccnc2-c2ncccc21
• InChI: InChI=1S/C35H19N5S/c36-19-21-12-13-28-23(18-21)22-14-17-37-20-30(22)40(28)29-10-3-7-27-34(29)41-31-11-2-1-6-24(31)35(27)25-8-4-15-38-32(25)33-26(35)9-5-16-39-33/h1-18,20H
• InChIKey: IJFXGWCHDBZRGR-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 67.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.64
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-ylpyrido[3,4-b]indole-6-carbonitrile?

The IUPAC name of 9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-ylpyrido[3,4-b]indole-6-carbonitrile (CID 146655836) is 9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-ylpyrido[3,4-b]indole-6-carbonitrile.

What is the SMILES notation for 9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-ylpyrido[3,4-b]indole-6-carbonitrile?

The canonical SMILES for 9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-ylpyrido[3,4-b]indole-6-carbonitrile is N#Cc1ccc2c(c1)c1ccncc1n2-c1cccc2c1Sc1ccccc1C21c2cccnc2-c2ncccc21.

What is the InChIKey of 9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-ylpyrido[3,4-b]indole-6-carbonitrile?

The InChIKey is IJFXGWCHDBZRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H19N5S/c36-19-21-12-13-28-23(18-21)22-14-17-37-20-30(22)40(28)29-10-3-7-27-34(29)41-31-11-2-1-6-24(31)35(27)25-8-4-15-38-32(25)33-26(35)9-5-16-39-33/h1-18,20H.

What are the key properties of 9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-ylpyrido[3,4-b]indole-6-carbonitrile?

9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-ylpyrido[3,4-b]indole-6-carbonitrile has a molecular weight of 541.64 g/mol, XLogP of 7.67, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-ylpyrido[3,4-b]indole-6-carbonitrile is sourced from PubChem (CID 146655836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).