9-(4-carbazol-9-ylphenyl)-6-(7'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-3'-yl)carbazole-3-carbonitrile

C66H38N6S — CID 146655547

About 9-(4-carbazol-9-ylphenyl)-6-(7'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-3'-yl)carbazole-3-carbonitrile

9-(4-carbazol-9-ylphenyl)-6-(7'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-3'-yl)carbazole-3-carbonitrile (PubChem CID 146655547) has the molecular formula C66H38N6S and a molecular weight of 947.14 g/mol. Its IUPAC name is 9-(4-carbazol-9-ylphenyl)-6-(7'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-3'-yl)carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-(4-carbazol-9-ylphenyl)-6-(7'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-3'-yl)carbazole-3-carbonitrile
• PubChem CID: 146655547
• Molecular Formula: C66H38N6S
• Molecular Weight: 947.14 g/mol
• Exact Mass: 946.29
• IUPAC Name: 9-(4-carbazol-9-ylphenyl)-6-(7'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-3'-yl)carbazole-3-carbonitrile
• SMILES: N#Cc1ccc2c(c1)c1cc(-c3ccc4c(c3)Sc3ccc(-n5c6ccccc6c6ccccc65)cc3C43c4cccnc4-c4ncccc43)ccc1n2-c1ccc(-n2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C66H38N6S/c67-39-40-21-30-60-50(35-40)51-36-41(23-31-61(51)71(60)44-26-24-43(25-27-44)70-56-17-5-1-11-46(56)47-12-2-6-18-57(47)70)42-22-29-52-63(37-42)73-62-32-28-45(72-58-19-7-3-13-48(58)49-14-4-8-20-59(49)72)38-55(62)66(52)53-15-9-33-68-64(53)65-54(66)16-10-34-69-65/h1-38H
• InChIKey: PHKQHZLVNGETMA-UHFFFAOYSA-N
• XLogP: 16.13
• TPSA: 64.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.14
LogP ≤ 5	16.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 9-(4-carbazol-9-ylphenyl)-6-(7'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-3'-yl)carbazole-3-carbonitrile (CID 146655547) is 9-(4-carbazol-9-ylphenyl)-6-(7'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-3'-yl)carbazole-3-carbonitrile.

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

The canonical SMILES for 9-(4-carbazol-9-ylphenyl)-6-(7'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-3'-yl)carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1cc(-c3ccc4c(c3)Sc3ccc(-n5c6ccccc6c6ccccc65)cc3C43c4cccnc4-c4ncccc43)ccc1n2-c1ccc(-n2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 9-(4-carbazol-9-ylphenyl)-6-(7'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-3'-yl)carbazole-3-carbonitrile?

The InChIKey is PHKQHZLVNGETMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H38N6S/c67-39-40-21-30-60-50(35-40)51-36-41(23-31-61(51)71(60)44-26-24-43(25-27-44)70-56-17-5-1-11-46(56)47-12-2-6-18-57(47)70)42-22-29-52-63(37-42)73-62-32-28-45(72-58-19-7-3-13-48(58)49-14-4-8-20-59(49)72)38-55(62)66(52)53-15-9-33-68-64(53)65-54(66)16-10-34-69-65/h1-38H.

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

9-(4-carbazol-9-ylphenyl)-6-(7'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-3'-yl)carbazole-3-carbonitrile has a molecular weight of 947.14 g/mol, XLogP of 16.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-carbazol-9-ylphenyl)-6-(7'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-3'-yl)carbazole-3-carbonitrile is sourced from PubChem (CID 146655547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).