9-dibenzofuran-4-yl-14-(4-naphthalen-1-ylphenyl)-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

C46H28N2O — CID 167029631

About 9-dibenzofuran-4-yl-14-(4-naphthalen-1-ylphenyl)-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-dibenzofuran-4-yl-14-(4-naphthalen-1-ylphenyl)-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 167029631) has the molecular formula C46H28N2O and a molecular weight of 624.74 g/mol. Its IUPAC name is 9-dibenzofuran-4-yl-14-(4-naphthalen-1-ylphenyl)-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-dibenzofuran-4-yl-14-(4-naphthalen-1-ylphenyl)-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: 167029631
• Molecular Formula: C46H28N2O
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.22
• IUPAC Name: 9-dibenzofuran-4-yl-14-(4-naphthalen-1-ylphenyl)-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(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7cccc8c7oc7ccccc78)c6ccc54)cc3)cccc2c1
• InChI: InChI=1S/C46H28N2O/c1-2-13-32-29(11-1)12-9-17-33(32)30-23-25-31(26-24-30)47-38-19-6-3-15-36(38)44-40(47)27-28-41-45(44)37-16-4-7-20-39(37)48(41)42-21-10-18-35-34-14-5-8-22-43(34)49-46(35)42/h1-28H
• InChIKey: MOJRJIJEYKBEKH-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 23.00 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9-dibenzofuran-4-yl-14-(4-naphthalen-1-ylphenyl)-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-dibenzofuran-4-yl-14-(4-naphthalen-1-ylphenyl)-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 167029631) is 9-dibenzofuran-4-yl-14-(4-naphthalen-1-ylphenyl)-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-dibenzofuran-4-yl-14-(4-naphthalen-1-ylphenyl)-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-dibenzofuran-4-yl-14-(4-naphthalen-1-ylphenyl)-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(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7cccc8c7oc7ccccc78)c6ccc54)cc3)cccc2c1.

What is the InChIKey of 9-dibenzofuran-4-yl-14-(4-naphthalen-1-ylphenyl)-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 MOJRJIJEYKBEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2O/c1-2-13-32-29(11-1)12-9-17-33(32)30-23-25-31(26-24-30)47-38-19-6-3-15-36(38)44-40(47)27-28-41-45(44)37-16-4-7-20-39(37)48(41)42-21-10-18-35-34-14-5-8-22-43(34)49-46(35)42/h1-28H.

What are the key properties of 9-dibenzofuran-4-yl-14-(4-naphthalen-1-ylphenyl)-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-dibenzofuran-4-yl-14-(4-naphthalen-1-ylphenyl)-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 624.74 g/mol, XLogP of 12.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-dibenzofuran-4-yl-14-(4-naphthalen-1-ylphenyl)-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 167029631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).