14-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C39H22N4O2 — CID 176837448

About 14-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

14-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 176837448) has the molecular formula C39H22N4O2 and a molecular weight of 578.63 g/mol. Its IUPAC name is 14-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 176837448
• Molecular Formula: C39H22N4O2
• Molecular Weight: 578.63 g/mol
• Exact Mass: 578.17
• IUPAC Name: 14-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: c1ccc(-c2nc(-c3cccc4c3oc3ccccc34)nc(-n3c4ccccc4c4c5c(ccc43)oc3ccccc35)n2)cc1
• InChI: InChI=1S/C39H22N4O2/c1-2-11-23(12-3-1)37-40-38(28-17-10-16-25-24-13-5-8-19-31(24)45-36(25)28)42-39(41-37)43-29-18-7-4-14-26(29)34-30(43)21-22-33-35(34)27-15-6-9-20-32(27)44-33/h1-22H
• InChIKey: HRPRGWNXIXEANM-UHFFFAOYSA-N
• XLogP: 10.10
• TPSA: 69.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.63
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 14-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 14-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 176837448) is 14-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 14-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 14-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is c1ccc(-c2nc(-c3cccc4c3oc3ccccc34)nc(-n3c4ccccc4c4c5c(ccc43)oc3ccccc35)n2)cc1.

What is the InChIKey of 14-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is HRPRGWNXIXEANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N4O2/c1-2-11-23(12-3-1)37-40-38(28-17-10-16-25-24-13-5-8-19-31(24)45-36(25)28)42-39(41-37)43-29-18-7-4-14-26(29)34-30(43)21-22-33-35(34)27-15-6-9-20-32(27)44-33/h1-22H.

What are the key properties of 14-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

14-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 578.63 g/mol, XLogP of 10.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 176837448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).