12-[2-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

C59H32N4O3 — CID 167347957

About 12-[2-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

12-[2-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (PubChem CID 167347957) has the molecular formula C59H32N4O3 and a molecular weight of 844.93 g/mol. Its IUPAC name is 12-[2-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 12-[2-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
• PubChem CID: 167347957
• Molecular Formula: C59H32N4O3
• Molecular Weight: 844.93 g/mol
• Exact Mass: 844.25
• IUPAC Name: 12-[2-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
• SMILES: c1ccc2cc3c(cc2c1)c1c2ccccc2ccc1n3-c1cc2oc3ccccc3c2cc1-c1nc(-c2cccc3oc4ccccc4c23)nc(-c2cccc3oc4ccccc4c23)n1
• InChI: InChI=1S/C59H32N4O3/c1-2-15-35-30-46-43(29-34(35)14-1)54-36-16-4-3-13-33(36)27-28-45(54)63(46)47-32-53-42(37-17-5-8-22-48(37)66-53)31-44(47)59-61-57(40-20-11-25-51-55(40)38-18-6-9-23-49(38)64-51)60-58(62-59)41-21-12-26-52-56(41)39-19-7-10-24-50(39)65-52/h1-32H
• InChIKey: ONJRMIUMVGTIAL-UHFFFAOYSA-N
• XLogP: 15.97
• TPSA: 83.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.93
LogP ≤ 5	15.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 12-[2-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The IUPAC name of 12-[2-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (CID 167347957) is 12-[2-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

What is the SMILES notation for 12-[2-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The canonical SMILES for 12-[2-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is c1ccc2cc3c(cc2c1)c1c2ccccc2ccc1n3-c1cc2oc3ccccc3c2cc1-c1nc(-c2cccc3oc4ccccc4c23)nc(-c2cccc3oc4ccccc4c23)n1.

What is the InChIKey of 12-[2-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The InChIKey is ONJRMIUMVGTIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H32N4O3/c1-2-15-35-30-46-43(29-34(35)14-1)54-36-16-4-3-13-33(36)27-28-45(54)63(46)47-32-53-42(37-17-5-8-22-48(37)66-53)31-44(47)59-61-57(40-20-11-25-51-55(40)38-18-6-9-23-49(38)64-51)60-58(62-59)41-21-12-26-52-56(41)39-19-7-10-24-50(39)65-52/h1-32H.

What are the key properties of 12-[2-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

12-[2-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene has a molecular weight of 844.93 g/mol, XLogP of 15.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is sourced from PubChem (CID 167347957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).