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

C72H42N6S — CID 146655523

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

6-[6'-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-2'-yl]-9-phenylcarbazole-3-carbonitrile (PubChem CID 146655523) has the molecular formula C72H42N6S and a molecular weight of 1023.24 g/mol. Its IUPAC name is 6-[6'-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-2'-yl]-9-phenylcarbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[6'-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-2'-yl]-9-phenylcarbazole-3-carbonitrile
• PubChem CID: 146655523
• Molecular Formula: C72H42N6S
• Molecular Weight: 1023.24 g/mol
• Exact Mass: 1022.32
• IUPAC Name: 6-[6'-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-2'-yl]-9-phenylcarbazole-3-carbonitrile
• SMILES: N#Cc1ccc2c(c1)c1cc(-c3ccc4c(c3)C3(c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccc(-n7c8ccccc8c8ccccc87)cc6)cc5S4)c4cccnc4-c4ncccc43)ccc1n2-c1ccccc1
• InChI: InChI=1S/C72H42N6S/c73-43-44-22-32-65-55(38-44)57-40-45(24-34-67(57)76(65)49-12-2-1-3-13-49)47-26-35-68-61(41-47)72(59-17-10-36-74-70(59)71-60(72)18-11-37-75-71)58-31-23-48(42-69(58)79-68)46-25-33-66-56(39-46)54-16-6-9-21-64(54)78(66)51-29-27-50(28-30-51)77-62-19-7-4-14-52(62)53-15-5-8-20-63(53)77/h1-42H
• InChIKey: UCRBZCBDBDGAGM-UHFFFAOYSA-N
• XLogP: 17.80
• TPSA: 64.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.24
LogP ≤ 5	17.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[6'-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-2'-yl]-9-phenylcarbazole-3-carbonitrile (CID 146655523) is 6-[6'-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-2'-yl]-9-phenylcarbazole-3-carbonitrile.

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

The canonical SMILES for 6-[6'-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-2'-yl]-9-phenylcarbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1cc(-c3ccc4c(c3)C3(c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccc(-n7c8ccccc8c8ccccc87)cc6)cc5S4)c4cccnc4-c4ncccc43)ccc1n2-c1ccccc1.

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

The InChIKey is UCRBZCBDBDGAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H42N6S/c73-43-44-22-32-65-55(38-44)57-40-45(24-34-67(57)76(65)49-12-2-1-3-13-49)47-26-35-68-61(41-47)72(59-17-10-36-74-70(59)71-60(72)18-11-37-75-71)58-31-23-48(42-69(58)79-68)46-25-33-66-56(39-46)54-16-6-9-21-64(54)78(66)51-29-27-50(28-30-51)77-62-19-7-4-14-52(62)53-15-5-8-20-63(53)77/h1-42H.

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

6-[6'-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-2'-yl]-9-phenylcarbazole-3-carbonitrile has a molecular weight of 1023.24 g/mol, XLogP of 17.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6'-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-2'-yl]-9-phenylcarbazole-3-carbonitrile is sourced from PubChem (CID 146655523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).