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]-5-ylcarbazole-3-carbonitrile

C42H24N4S — CID 146655528

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]-5-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]-5-ylcarbazole-3-carbonitrile (PubChem CID 146655528) 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]-5-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]-5-ylcarbazole-3-carbonitrile
• PubChem CID: 146655528
• 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]-5-ylcarbazole-3-carbonitrile
• SMILES: N#Cc1ccc2c(c1)c1cc(-c3cnc4c(c3)C3(c5ccccc5Sc5ccccc53)c3cccnc3-4)ccc1n2-c1ccccc1
• InChI: InChI=1S/C42H24N4S/c43-24-26-16-18-36-30(21-26)31-22-27(17-19-37(31)46(36)29-9-2-1-3-10-29)28-23-35-41(45-25-28)40-34(13-8-20-44-40)42(35)32-11-4-6-14-38(32)47-39-15-7-5-12-33(39)42/h1-23,25H
• InChIKey: IWPIOZHEUVNXNA-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]-5-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]-5-ylcarbazole-3-carbonitrile (CID 146655528) 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]-5-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]-5-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]-5-ylcarbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1cc(-c3cnc4c(c3)C3(c5ccccc5Sc5ccccc53)c3cccnc3-4)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]-5-ylcarbazole-3-carbonitrile?

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

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]-5-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]-5-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]-5-ylcarbazole-3-carbonitrile is sourced from PubChem (CID 146655528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).