9-(11-phenyl-19-oxa-2,9,11-triazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3(8),4,6,9,13,15,17-octaen-6-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene

C39H22N4O2 — CID 155006206

About 9-(11-phenyl-19-oxa-2,9,11-triazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3(8),4,6,9,13,15,17-octaen-6-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene

9-(11-phenyl-19-oxa-2,9,11-triazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3(8),4,6,9,13,15,17-octaen-6-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene (PubChem CID 155006206) has the molecular formula C39H22N4O2 and a molecular weight of 578.63 g/mol. Its IUPAC name is 9-(11-phenyl-19-oxa-2,9,11-triazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3(8),4,6,9,13,15,17-octaen-6-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene.

Molecular Properties

• Compound Name: 9-(11-phenyl-19-oxa-2,9,11-triazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3(8),4,6,9,13,15,17-octaen-6-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
• PubChem CID: 155006206
• Molecular Formula: C39H22N4O2
• Molecular Weight: 578.63 g/mol
• Exact Mass: 578.17
• IUPAC Name: 9-(11-phenyl-19-oxa-2,9,11-triazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3(8),4,6,9,13,15,17-octaen-6-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
• SMILES: c1ccc(-n2c3c4ccccc4oc3n3c4ccc(-c5ccc6c7c5c5ccccc5n7-c5ccccc5O6)cc4nc23)cc1
• InChI: InChI=1S/C39H22N4O2/c1-2-10-24(11-3-1)41-36-27-13-5-8-16-32(27)45-38(36)43-30-20-18-23(22-28(30)40-39(41)43)25-19-21-34-37-35(25)26-12-4-6-14-29(26)42(37)31-15-7-9-17-33(31)44-34/h1-22H
• InChIKey: ZTKUYAZOPIRDFH-UHFFFAOYSA-N
• XLogP: 10.05
• TPSA: 49.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.63
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-(11-phenyl-19-oxa-2,9,11-triazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3(8),4,6,9,13,15,17-octaen-6-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene?

The IUPAC name of 9-(11-phenyl-19-oxa-2,9,11-triazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3(8),4,6,9,13,15,17-octaen-6-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene (CID 155006206) is 9-(11-phenyl-19-oxa-2,9,11-triazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3(8),4,6,9,13,15,17-octaen-6-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene.

What is the SMILES notation for 9-(11-phenyl-19-oxa-2,9,11-triazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3(8),4,6,9,13,15,17-octaen-6-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene?

The canonical SMILES for 9-(11-phenyl-19-oxa-2,9,11-triazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3(8),4,6,9,13,15,17-octaen-6-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene is c1ccc(-n2c3c4ccccc4oc3n3c4ccc(-c5ccc6c7c5c5ccccc5n7-c5ccccc5O6)cc4nc23)cc1.

What is the InChIKey of 9-(11-phenyl-19-oxa-2,9,11-triazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3(8),4,6,9,13,15,17-octaen-6-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene?

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

What are the key properties of 9-(11-phenyl-19-oxa-2,9,11-triazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3(8),4,6,9,13,15,17-octaen-6-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene?

9-(11-phenyl-19-oxa-2,9,11-triazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3(8),4,6,9,13,15,17-octaen-6-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene has a molecular weight of 578.63 g/mol, XLogP of 10.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(11-phenyl-19-oxa-2,9,11-triazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3(8),4,6,9,13,15,17-octaen-6-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene is sourced from PubChem (CID 155006206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).