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

C42H24N4S — CID 146655532

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

9-phenyl-6-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-ylcarbazole-3-carbonitrile (PubChem CID 146655532) has the molecular formula C42H24N4S and a molecular weight of 616.75 g/mol. Its IUPAC name is 9-phenyl-6-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-ylcarbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-phenyl-6-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-ylcarbazole-3-carbonitrile
• PubChem CID: 146655532
• Molecular Formula: C42H24N4S
• Molecular Weight: 616.75 g/mol
• Exact Mass: 616.17
• IUPAC Name: 9-phenyl-6-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-ylcarbazole-3-carbonitrile
• SMILES: N#Cc1ccc2c(c1)c1cc(-c3cccc4c3Sc3ccccc3C43c4cccnc4-c4ncccc43)ccc1n2-c1ccccc1
• InChI: InChI=1S/C42H24N4S/c43-25-26-17-19-36-30(23-26)31-24-27(18-20-37(31)46(36)28-9-2-1-3-10-28)29-11-6-13-35-41(29)47-38-16-5-4-12-32(38)42(35)33-14-7-21-44-39(33)40-34(42)15-8-22-45-40/h1-24H
• InChIKey: JNRGAPDLWISHDA-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 54.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.75
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9-phenyl-6-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-ylcarbazole-3-carbonitrile (CID 146655532) is 9-phenyl-6-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-ylcarbazole-3-carbonitrile.

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

The canonical SMILES for 9-phenyl-6-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-ylcarbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1cc(-c3cccc4c3Sc3ccccc3C43c4cccnc4-c4ncccc43)ccc1n2-c1ccccc1.

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

The InChIKey is JNRGAPDLWISHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N4S/c43-25-26-17-19-36-30(23-26)31-24-27(18-20-37(31)46(36)28-9-2-1-3-10-28)29-11-6-13-35-41(29)47-38-16-5-4-12-32(38)42(35)33-14-7-21-44-39(33)40-34(42)15-8-22-45-40/h1-24H.

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

9-phenyl-6-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-ylcarbazole-3-carbonitrile has a molecular weight of 616.75 g/mol, XLogP of 9.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-6-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-ylcarbazole-3-carbonitrile is sourced from PubChem (CID 146655532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).