4-[6-[6-[12-(4-pyridin-2-yl-2,6-dipyridin-4-ylphenyl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]dibenzofuran-4-yl]dibenzofuran-4-yl]-12-(2-pyridin-4-ylphenyl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C74H40N10O2S2 — CID 123214344

About 4-[6-[6-[12-(4-pyridin-2-yl-2,6-dipyridin-4-ylphenyl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]dibenzofuran-4-yl]dibenzofuran-4-yl]-12-(2-pyridin-4-ylphenyl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

4-[6-[6-[12-(4-pyridin-2-yl-2,6-dipyridin-4-ylphenyl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]dibenzofuran-4-yl]dibenzofuran-4-yl]-12-(2-pyridin-4-ylphenyl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 123214344) has the molecular formula C74H40N10O2S2 and a molecular weight of 1165.34 g/mol. Its IUPAC name is 4-[6-[6-[12-(4-pyridin-2-yl-2,6-dipyridin-4-ylphenyl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]dibenzofuran-4-yl]dibenzofuran-4-yl]-12-(2-pyridin-4-ylphenyl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

• Compound Name: 4-[6-[6-[12-(4-pyridin-2-yl-2,6-dipyridin-4-ylphenyl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]dibenzofuran-4-yl]dibenzofuran-4-yl]-12-(2-pyridin-4-ylphenyl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
• PubChem CID: 123214344
• Molecular Formula: C74H40N10O2S2
• Molecular Weight: 1165.34 g/mol
• Exact Mass: 1164.28
• IUPAC Name: 4-[6-[6-[12-(4-pyridin-2-yl-2,6-dipyridin-4-ylphenyl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]dibenzofuran-4-yl]dibenzofuran-4-yl]-12-(2-pyridin-4-ylphenyl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
• SMILES: c1ccc(-c2cc(-c3ccncc3)c(-c3cnc4sc5ncc(-c6cccc7c6oc6c(-c8cccc9c8oc8c(-c%10cnc%11sc%12ccc(-c%13ccccc%13-c%13ccncc%13)nc%12c%11n%10)cccc89)cccc67)nc5c4c3)c(-c3ccncc3)c2)nc1
• InChI: InChI=1S/C74H40N10O2S2/c1-2-10-47(46(9-1)41-22-29-75-30-23-41)60-20-21-63-66(82-60)67-74(87-63)81-40-62(84-67)55-18-8-16-53-51-14-6-12-49(69(51)86-71(53)55)48-11-5-13-50-52-15-7-17-54(70(52)85-68(48)50)61-39-80-73-65(83-61)58-37-45(38-79-72(58)88-73)64-56(42-24-31-76-32-25-42)35-44(59-19-3-4-28-78-59)36-57(64)43-26-33-77-34-27-43/h1-40H
• InChIKey: YDHIYOGWMKTTQJ-UHFFFAOYSA-N
• XLogP: 19.17
• TPSA: 155.18 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.34
LogP ≤ 5	19.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-[12-(4-pyridin-2-yl-2,6-dipyridin-4-ylphenyl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]dibenzofuran-4-yl]dibenzofuran-4-yl]-12-(2-pyridin-4-ylphenyl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?

The IUPAC name of 4-[6-[6-[12-(4-pyridin-2-yl-2,6-dipyridin-4-ylphenyl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]dibenzofuran-4-yl]dibenzofuran-4-yl]-12-(2-pyridin-4-ylphenyl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 123214344) is 4-[6-[6-[12-(4-pyridin-2-yl-2,6-dipyridin-4-ylphenyl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]dibenzofuran-4-yl]dibenzofuran-4-yl]-12-(2-pyridin-4-ylphenyl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

What is the SMILES notation for 4-[6-[6-[12-(4-pyridin-2-yl-2,6-dipyridin-4-ylphenyl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]dibenzofuran-4-yl]dibenzofuran-4-yl]-12-(2-pyridin-4-ylphenyl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?

The canonical SMILES for 4-[6-[6-[12-(4-pyridin-2-yl-2,6-dipyridin-4-ylphenyl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]dibenzofuran-4-yl]dibenzofuran-4-yl]-12-(2-pyridin-4-ylphenyl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is c1ccc(-c2cc(-c3ccncc3)c(-c3cnc4sc5ncc(-c6cccc7c6oc6c(-c8cccc9c8oc8c(-c%10cnc%11sc%12ccc(-c%13ccccc%13-c%13ccncc%13)nc%12c%11n%10)cccc89)cccc67)nc5c4c3)c(-c3ccncc3)c2)nc1.

What is the InChIKey of 4-[6-[6-[12-(4-pyridin-2-yl-2,6-dipyridin-4-ylphenyl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]dibenzofuran-4-yl]dibenzofuran-4-yl]-12-(2-pyridin-4-ylphenyl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?

The InChIKey is YDHIYOGWMKTTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H40N10O2S2/c1-2-10-47(46(9-1)41-22-29-75-30-23-41)60-20-21-63-66(82-60)67-74(87-63)81-40-62(84-67)55-18-8-16-53-51-14-6-12-49(69(51)86-71(53)55)48-11-5-13-50-52-15-7-17-54(70(52)85-68(48)50)61-39-80-73-65(83-61)58-37-45(38-79-72(58)88-73)64-56(42-24-31-76-32-25-42)35-44(59-19-3-4-28-78-59)36-57(64)43-26-33-77-34-27-43/h1-40H.

What are the key properties of 4-[6-[6-[12-(4-pyridin-2-yl-2,6-dipyridin-4-ylphenyl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]dibenzofuran-4-yl]dibenzofuran-4-yl]-12-(2-pyridin-4-ylphenyl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?

4-[6-[6-[12-(4-pyridin-2-yl-2,6-dipyridin-4-ylphenyl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]dibenzofuran-4-yl]dibenzofuran-4-yl]-12-(2-pyridin-4-ylphenyl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 1165.34 g/mol, XLogP of 19.17, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[6-[12-(4-pyridin-2-yl-2,6-dipyridin-4-ylphenyl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]dibenzofuran-4-yl]dibenzofuran-4-yl]-12-(2-pyridin-4-ylphenyl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 123214344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).