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

C54H30N4O2S — CID 90251052

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

8-dibenzofuran-2-yl-5-[3-(8-dibenzofuran-2-ylpyrido[4,3-b]indol-5-yl)-1-benzothiophen-5-yl]pyrido[4,3-b]indole (PubChem CID 90251052) has the molecular formula C54H30N4O2S and a molecular weight of 798.93 g/mol. Its IUPAC name is 8-dibenzofuran-2-yl-5-[3-(8-dibenzofuran-2-ylpyrido[4,3-b]indol-5-yl)-1-benzothiophen-5-yl]pyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 8-dibenzofuran-2-yl-5-[3-(8-dibenzofuran-2-ylpyrido[4,3-b]indol-5-yl)-1-benzothiophen-5-yl]pyrido[4,3-b]indole
• PubChem CID: 90251052
• Molecular Formula: C54H30N4O2S
• Molecular Weight: 798.93 g/mol
• Exact Mass: 798.21
• IUPAC Name: 8-dibenzofuran-2-yl-5-[3-(8-dibenzofuran-2-ylpyrido[4,3-b]indol-5-yl)-1-benzothiophen-5-yl]pyrido[4,3-b]indole
• SMILES: c1ccc2c(c1)oc1ccc(-c3ccc4c(c3)c3cnccc3n4-c3ccc4scc(-n5c6ccncc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4c3)cc12
• InChI: InChI=1S/C54H30N4O2S/c1-3-7-50-36(5-1)40-25-33(11-16-52(40)59-50)31-9-14-45-38(23-31)43-28-55-21-19-47(43)57(45)35-13-18-54-42(27-35)49(30-61-54)58-46-15-10-32(24-39(46)44-29-56-22-20-48(44)58)34-12-17-53-41(26-34)37-6-2-4-8-51(37)60-53/h1-30H
• InChIKey: COXDGSMLSSEPNB-UHFFFAOYSA-N
• XLogP: 15.02
• TPSA: 61.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.93
LogP ≤ 5	15.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 8-dibenzofuran-2-yl-5-[3-(8-dibenzofuran-2-ylpyrido[4,3-b]indol-5-yl)-1-benzothiophen-5-yl]pyrido[4,3-b]indole (CID 90251052) is 8-dibenzofuran-2-yl-5-[3-(8-dibenzofuran-2-ylpyrido[4,3-b]indol-5-yl)-1-benzothiophen-5-yl]pyrido[4,3-b]indole.

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

The canonical SMILES for 8-dibenzofuran-2-yl-5-[3-(8-dibenzofuran-2-ylpyrido[4,3-b]indol-5-yl)-1-benzothiophen-5-yl]pyrido[4,3-b]indole is c1ccc2c(c1)oc1ccc(-c3ccc4c(c3)c3cnccc3n4-c3ccc4scc(-n5c6ccncc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4c3)cc12.

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

The InChIKey is COXDGSMLSSEPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30N4O2S/c1-3-7-50-36(5-1)40-25-33(11-16-52(40)59-50)31-9-14-45-38(23-31)43-28-55-21-19-47(43)57(45)35-13-18-54-42(27-35)49(30-61-54)58-46-15-10-32(24-39(46)44-29-56-22-20-48(44)58)34-12-17-53-41(26-34)37-6-2-4-8-51(37)60-53/h1-30H.

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

8-dibenzofuran-2-yl-5-[3-(8-dibenzofuran-2-ylpyrido[4,3-b]indol-5-yl)-1-benzothiophen-5-yl]pyrido[4,3-b]indole has a molecular weight of 798.93 g/mol, XLogP of 15.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-dibenzofuran-2-yl-5-[3-(8-dibenzofuran-2-ylpyrido[4,3-b]indol-5-yl)-1-benzothiophen-5-yl]pyrido[4,3-b]indole is sourced from PubChem (CID 90251052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).