9-[3'-(9-phenylcarbazol-3-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-5-yl]carbazole-3-carbonitrile

C54H31N5S — CID 146656219

About 9-[3'-(9-phenylcarbazol-3-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-5-yl]carbazole-3-carbonitrile

9-[3'-(9-phenylcarbazol-3-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-5-yl]carbazole-3-carbonitrile (PubChem CID 146656219) has the molecular formula C54H31N5S and a molecular weight of 781.94 g/mol. Its IUPAC name is 9-[3'-(9-phenylcarbazol-3-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-5-yl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[3'-(9-phenylcarbazol-3-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-5-yl]carbazole-3-carbonitrile
• PubChem CID: 146656219
• Molecular Formula: C54H31N5S
• Molecular Weight: 781.94 g/mol
• Exact Mass: 781.23
• IUPAC Name: 9-[3'-(9-phenylcarbazol-3-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-5-yl]carbazole-3-carbonitrile
• SMILES: N#Cc1ccc2c(c1)c1ccccc1n2-c1cnc2c(c1)C1(c3ccccc3Sc3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc31)c1cccnc1-2
• InChI: InChI=1S/C54H31N5S/c55-31-33-20-24-48-40(27-33)38-13-4-8-18-47(38)59(48)37-30-45-53(57-32-37)52-44(16-10-26-56-52)54(45)42-15-6-9-19-50(42)60-51-29-35(21-23-43(51)54)34-22-25-49-41(28-34)39-14-5-7-17-46(39)58(49)36-11-2-1-3-12-36/h1-30,32H
• InChIKey: XADOUVSUMZWAIT-UHFFFAOYSA-N
• XLogP: 13.04
• TPSA: 59.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.94
LogP ≤ 5	13.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 9-[3'-(9-phenylcarbazol-3-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-5-yl]carbazole-3-carbonitrile (CID 146656219) is 9-[3'-(9-phenylcarbazol-3-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-5-yl]carbazole-3-carbonitrile.

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

The canonical SMILES for 9-[3'-(9-phenylcarbazol-3-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-5-yl]carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1cnc2c(c1)C1(c3ccccc3Sc3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc31)c1cccnc1-2.

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

The InChIKey is XADOUVSUMZWAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31N5S/c55-31-33-20-24-48-40(27-33)38-13-4-8-18-47(38)59(48)37-30-45-53(57-32-37)52-44(16-10-26-56-52)54(45)42-15-6-9-19-50(42)60-51-29-35(21-23-43(51)54)34-22-25-49-41(28-34)39-14-5-7-17-46(39)58(49)36-11-2-1-3-12-36/h1-30,32H.

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

9-[3'-(9-phenylcarbazol-3-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-5-yl]carbazole-3-carbonitrile has a molecular weight of 781.94 g/mol, XLogP of 13.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3'-(9-phenylcarbazol-3-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-5-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 146656219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).