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

C39H23N5O — CID 118502038

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

9-(4-dibenzofuran-4-ylphenyl)-14-(1,3,5-triazin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 118502038) has the molecular formula C39H23N5O and a molecular weight of 577.65 g/mol. Its IUPAC name is 9-(4-dibenzofuran-4-ylphenyl)-14-(1,3,5-triazin-2-yl)-9,14-diazapentacyclo[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: 9-(4-dibenzofuran-4-ylphenyl)-14-(1,3,5-triazin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 118502038
• Molecular Formula: C39H23N5O
• Molecular Weight: 577.65 g/mol
• Exact Mass: 577.19
• IUPAC Name: 9-(4-dibenzofuran-4-ylphenyl)-14-(1,3,5-triazin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: c1ccc2c(c1)oc1c(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7ncncn7)c6ccc54)cc3)cccc12
• InChI: InChI=1S/C39H23N5O/c1-4-13-31-29(9-1)36-33(20-21-34-37(36)30-10-2-5-14-32(30)44(34)39-41-22-40-23-42-39)43(31)25-18-16-24(17-19-25)26-11-7-12-28-27-8-3-6-15-35(27)45-38(26)28/h1-23H
• InChIKey: FIDWDTBQXRWTPT-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 61.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.65
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-(4-dibenzofuran-4-ylphenyl)-14-(1,3,5-triazin-2-yl)-9,14-diazapentacyclo[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 9-(4-dibenzofuran-4-ylphenyl)-14-(1,3,5-triazin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 118502038) is 9-(4-dibenzofuran-4-ylphenyl)-14-(1,3,5-triazin-2-yl)-9,14-diazapentacyclo[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 9-(4-dibenzofuran-4-ylphenyl)-14-(1,3,5-triazin-2-yl)-9,14-diazapentacyclo[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 9-(4-dibenzofuran-4-ylphenyl)-14-(1,3,5-triazin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is c1ccc2c(c1)oc1c(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7ncncn7)c6ccc54)cc3)cccc12.

What is the InChIKey of 9-(4-dibenzofuran-4-ylphenyl)-14-(1,3,5-triazin-2-yl)-9,14-diazapentacyclo[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 FIDWDTBQXRWTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N5O/c1-4-13-31-29(9-1)36-33(20-21-34-37(36)30-10-2-5-14-32(30)44(34)39-41-22-40-23-42-39)43(31)25-18-16-24(17-19-25)26-11-7-12-28-27-8-3-6-15-35(27)45-38(26)28/h1-23H.

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

9-(4-dibenzofuran-4-ylphenyl)-14-(1,3,5-triazin-2-yl)-9,14-diazapentacyclo[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 577.65 g/mol, XLogP of 9.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-dibenzofuran-4-ylphenyl)-14-(1,3,5-triazin-2-yl)-9,14-diazapentacyclo[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 118502038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).