9-dibenzofuran-3-yl-14-isoquinolin-1-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

C39H23N3O — CID 122594875

About 9-dibenzofuran-3-yl-14-isoquinolin-1-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-dibenzofuran-3-yl-14-isoquinolin-1-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 122594875) has the molecular formula C39H23N3O and a molecular weight of 549.63 g/mol. Its IUPAC name is 9-dibenzofuran-3-yl-14-isoquinolin-1-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-dibenzofuran-3-yl-14-isoquinolin-1-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: 122594875
• Molecular Formula: C39H23N3O
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.18
• IUPAC Name: 9-dibenzofuran-3-yl-14-isoquinolin-1-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(-n3c4ccccc4c4c5c6ccccc6n(-c6ccc7c(c6)oc6ccccc67)c5ccc43)nccc2c1
• InChI: InChI=1S/C39H23N3O/c1-2-10-26-24(9-1)21-22-40-39(26)42-32-15-7-4-13-30(32)38-34(42)20-19-33-37(38)29-12-3-6-14-31(29)41(33)25-17-18-28-27-11-5-8-16-35(27)43-36(28)23-25/h1-23H
• InChIKey: DOSHBKKCYDVBDH-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 35.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-dibenzofuran-3-yl-14-isoquinolin-1-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-dibenzofuran-3-yl-14-isoquinolin-1-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 122594875) is 9-dibenzofuran-3-yl-14-isoquinolin-1-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-dibenzofuran-3-yl-14-isoquinolin-1-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-dibenzofuran-3-yl-14-isoquinolin-1-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(-n3c4ccccc4c4c5c6ccccc6n(-c6ccc7c(c6)oc6ccccc67)c5ccc43)nccc2c1.

What is the InChIKey of 9-dibenzofuran-3-yl-14-isoquinolin-1-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 DOSHBKKCYDVBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3O/c1-2-10-26-24(9-1)21-22-40-39(26)42-32-15-7-4-13-30(32)38-34(42)20-19-33-37(38)29-12-3-6-14-31(29)41(33)25-17-18-28-27-11-5-8-16-35(27)43-36(28)23-25/h1-23H.

What are the key properties of 9-dibenzofuran-3-yl-14-isoquinolin-1-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-dibenzofuran-3-yl-14-isoquinolin-1-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 549.63 g/mol, XLogP of 10.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-dibenzofuran-3-yl-14-isoquinolin-1-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 122594875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).