8-pyrido[2,3-b]indol-9-yl-5-[3-(8-pyrido[2,3-b]indol-9-ylpyrido[4,3-b]indol-5-yl)-1-benzothiophen-5-yl]pyrido[4,3-b]indole

C52H30N8S — CID 90251077

About 8-pyrido[2,3-b]indol-9-yl-5-[3-(8-pyrido[2,3-b]indol-9-ylpyrido[4,3-b]indol-5-yl)-1-benzothiophen-5-yl]pyrido[4,3-b]indole

8-pyrido[2,3-b]indol-9-yl-5-[3-(8-pyrido[2,3-b]indol-9-ylpyrido[4,3-b]indol-5-yl)-1-benzothiophen-5-yl]pyrido[4,3-b]indole (PubChem CID 90251077) has the molecular formula C52H30N8S and a molecular weight of 798.94 g/mol. Its IUPAC name is 8-pyrido[2,3-b]indol-9-yl-5-[3-(8-pyrido[2,3-b]indol-9-ylpyrido[4,3-b]indol-5-yl)-1-benzothiophen-5-yl]pyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 8-pyrido[2,3-b]indol-9-yl-5-[3-(8-pyrido[2,3-b]indol-9-ylpyrido[4,3-b]indol-5-yl)-1-benzothiophen-5-yl]pyrido[4,3-b]indole
• PubChem CID: 90251077
• Molecular Formula: C52H30N8S
• Molecular Weight: 798.94 g/mol
• Exact Mass: 798.23
• IUPAC Name: 8-pyrido[2,3-b]indol-9-yl-5-[3-(8-pyrido[2,3-b]indol-9-ylpyrido[4,3-b]indol-5-yl)-1-benzothiophen-5-yl]pyrido[4,3-b]indole
• SMILES: c1ccc2c(c1)c1cccnc1n2-c1ccc2c(c1)c1cnccc1n2-c1ccc2scc(-n3c4ccncc4c4cc(-n5c6ccccc6c6cccnc65)ccc43)c2c1
• InChI: InChI=1S/C52H30N8S/c1-3-11-43-34(7-1)36-9-5-21-55-51(36)58(43)32-13-16-45-38(25-32)41-28-53-23-19-47(41)57(45)31-15-18-50-40(27-31)49(30-61-50)60-46-17-14-33(26-39(46)42-29-54-24-20-48(42)60)59-44-12-4-2-8-35(44)37-10-6-22-56-52(37)59/h1-30H
• InChIKey: FNYYFAKLDKIODB-UHFFFAOYSA-N
• XLogP: 12.87
• TPSA: 71.28 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.94
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-pyrido[2,3-b]indol-9-yl-5-[3-(8-pyrido[2,3-b]indol-9-ylpyrido[4,3-b]indol-5-yl)-1-benzothiophen-5-yl]pyrido[4,3-b]indole?

The IUPAC name of 8-pyrido[2,3-b]indol-9-yl-5-[3-(8-pyrido[2,3-b]indol-9-ylpyrido[4,3-b]indol-5-yl)-1-benzothiophen-5-yl]pyrido[4,3-b]indole (CID 90251077) is 8-pyrido[2,3-b]indol-9-yl-5-[3-(8-pyrido[2,3-b]indol-9-ylpyrido[4,3-b]indol-5-yl)-1-benzothiophen-5-yl]pyrido[4,3-b]indole.

What is the SMILES notation for 8-pyrido[2,3-b]indol-9-yl-5-[3-(8-pyrido[2,3-b]indol-9-ylpyrido[4,3-b]indol-5-yl)-1-benzothiophen-5-yl]pyrido[4,3-b]indole?

The canonical SMILES for 8-pyrido[2,3-b]indol-9-yl-5-[3-(8-pyrido[2,3-b]indol-9-ylpyrido[4,3-b]indol-5-yl)-1-benzothiophen-5-yl]pyrido[4,3-b]indole is c1ccc2c(c1)c1cccnc1n2-c1ccc2c(c1)c1cnccc1n2-c1ccc2scc(-n3c4ccncc4c4cc(-n5c6ccccc6c6cccnc65)ccc43)c2c1.

What is the InChIKey of 8-pyrido[2,3-b]indol-9-yl-5-[3-(8-pyrido[2,3-b]indol-9-ylpyrido[4,3-b]indol-5-yl)-1-benzothiophen-5-yl]pyrido[4,3-b]indole?

The InChIKey is FNYYFAKLDKIODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N8S/c1-3-11-43-34(7-1)36-9-5-21-55-51(36)58(43)32-13-16-45-38(25-32)41-28-53-23-19-47(41)57(45)31-15-18-50-40(27-31)49(30-61-50)60-46-17-14-33(26-39(46)42-29-54-24-20-48(42)60)59-44-12-4-2-8-35(44)37-10-6-22-56-52(37)59/h1-30H.

What are the key properties of 8-pyrido[2,3-b]indol-9-yl-5-[3-(8-pyrido[2,3-b]indol-9-ylpyrido[4,3-b]indol-5-yl)-1-benzothiophen-5-yl]pyrido[4,3-b]indole?

8-pyrido[2,3-b]indol-9-yl-5-[3-(8-pyrido[2,3-b]indol-9-ylpyrido[4,3-b]indol-5-yl)-1-benzothiophen-5-yl]pyrido[4,3-b]indole has a molecular weight of 798.94 g/mol, XLogP of 12.87, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-pyrido[2,3-b]indol-9-yl-5-[3-(8-pyrido[2,3-b]indol-9-ylpyrido[4,3-b]indol-5-yl)-1-benzothiophen-5-yl]pyrido[4,3-b]indole is sourced from PubChem (CID 90251077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).