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

C74H42N10O2S2 — CID 147048334

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

4-[6-[6-[12-(2-pyridin-4-ylphenyl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]dibenzofuran-4-yl]-3,4-dihydrodibenzofuran-4-yl]-12-(2,4,6-tripyridin-4-ylphenyl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 147048334) has the molecular formula C74H42N10O2S2 and a molecular weight of 1167.35 g/mol. Its IUPAC name is 4-[6-[6-[12-(2-pyridin-4-ylphenyl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]dibenzofuran-4-yl]-3,4-dihydrodibenzofuran-4-yl]-12-(2,4,6-tripyridin-4-ylphenyl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

• Compound Name: 4-[6-[6-[12-(2-pyridin-4-ylphenyl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]dibenzofuran-4-yl]-3,4-dihydrodibenzofuran-4-yl]-12-(2,4,6-tripyridin-4-ylphenyl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
• PubChem CID: 147048334
• Molecular Formula: C74H42N10O2S2
• Molecular Weight: 1167.35 g/mol
• Exact Mass: 1166.29
• IUPAC Name: 4-[6-[6-[12-(2-pyridin-4-ylphenyl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]dibenzofuran-4-yl]-3,4-dihydrodibenzofuran-4-yl]-12-(2,4,6-tripyridin-4-ylphenyl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
• SMILES: C1=Cc2c(oc3c(-c4cccc5c4oc4c(-c6cnc7sc8ccc(-c9ccccc9-c9ccncc9)nc8c7n6)cccc45)cccc23)C(c2cnc3sc4ncc(-c5c(-c6ccncc6)cc(-c6ccncc6)cc5-c5ccncc5)cc4c3n2)C1
• InChI: InChI=1S/C74H42N10O2S2/c1-2-8-48(47(7-1)42-21-29-76-30-22-42)60-17-18-63-66(82-60)67-74(87-63)81-40-62(84-67)56-16-6-14-54-52-12-4-10-50(69(52)86-71(54)56)49-9-3-11-51-53-13-5-15-55(70(53)85-68(49)51)61-39-80-73-65(83-61)59-37-46(38-79-72(59)88-73)64-57(43-23-31-77-32-24-43)35-45(41-19-27-75-28-20-41)36-58(64)44-25-33-78-34-26-44/h1-14,16-40,55H,15H2
• InChIKey: BAUXSBLZGJIAHS-UHFFFAOYSA-N
• XLogP: 18.90
• 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	1167.35
LogP ≤ 5	18.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 4-[6-[6-[12-(2-pyridin-4-ylphenyl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]dibenzofuran-4-yl]-3,4-dihydrodibenzofuran-4-yl]-12-(2,4,6-tripyridin-4-ylphenyl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 147048334) is 4-[6-[6-[12-(2-pyridin-4-ylphenyl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]dibenzofuran-4-yl]-3,4-dihydrodibenzofuran-4-yl]-12-(2,4,6-tripyridin-4-ylphenyl)-8-thia-3,6,10-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-(2-pyridin-4-ylphenyl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]dibenzofuran-4-yl]-3,4-dihydrodibenzofuran-4-yl]-12-(2,4,6-tripyridin-4-ylphenyl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?

The canonical SMILES for 4-[6-[6-[12-(2-pyridin-4-ylphenyl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]dibenzofuran-4-yl]-3,4-dihydrodibenzofuran-4-yl]-12-(2,4,6-tripyridin-4-ylphenyl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is C1=Cc2c(oc3c(-c4cccc5c4oc4c(-c6cnc7sc8ccc(-c9ccccc9-c9ccncc9)nc8c7n6)cccc45)cccc23)C(c2cnc3sc4ncc(-c5c(-c6ccncc6)cc(-c6ccncc6)cc5-c5ccncc5)cc4c3n2)C1.

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

The InChIKey is BAUXSBLZGJIAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H42N10O2S2/c1-2-8-48(47(7-1)42-21-29-76-30-22-42)60-17-18-63-66(82-60)67-74(87-63)81-40-62(84-67)56-16-6-14-54-52-12-4-10-50(69(52)86-71(54)56)49-9-3-11-51-53-13-5-15-55(70(53)85-68(49)51)61-39-80-73-65(83-61)59-37-46(38-79-72(59)88-73)64-57(43-23-31-77-32-24-43)35-45(41-19-27-75-28-20-41)36-58(64)44-25-33-78-34-26-44/h1-14,16-40,55H,15H2.

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

4-[6-[6-[12-(2-pyridin-4-ylphenyl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]dibenzofuran-4-yl]-3,4-dihydrodibenzofuran-4-yl]-12-(2,4,6-tripyridin-4-ylphenyl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 1167.35 g/mol, XLogP of 18.90, 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-(2-pyridin-4-ylphenyl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]dibenzofuran-4-yl]-3,4-dihydrodibenzofuran-4-yl]-12-(2,4,6-tripyridin-4-ylphenyl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 147048334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).