4-dibenzofuran-1-yl-5-phenyl-3,6,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C35H20N4O — CID 163388308

About 4-dibenzofuran-1-yl-5-phenyl-3,6,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

4-dibenzofuran-1-yl-5-phenyl-3,6,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 163388308) has the molecular formula C35H20N4O and a molecular weight of 512.57 g/mol. Its IUPAC name is 4-dibenzofuran-1-yl-5-phenyl-3,6,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

• Compound Name: 4-dibenzofuran-1-yl-5-phenyl-3,6,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
• PubChem CID: 163388308
• Molecular Formula: C35H20N4O
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.16
• IUPAC Name: 4-dibenzofuran-1-yl-5-phenyl-3,6,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
• SMILES: c1ccc(-c2nc3c4ccccc4n4c5ccccc5nc4c3nc2-c2cccc3oc4ccccc4c23)cc1
• InChI: InChI=1S/C35H20N4O/c1-2-11-21(12-3-1)31-33(24-15-10-20-29-30(24)23-14-5-9-19-28(23)40-29)38-34-32(37-31)22-13-4-7-17-26(22)39-27-18-8-6-16-25(27)36-35(34)39/h1-20H
• InChIKey: QDSYLCPJXGSBOI-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 56.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-1-yl-5-phenyl-3,6,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The IUPAC name of 4-dibenzofuran-1-yl-5-phenyl-3,6,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 163388308) is 4-dibenzofuran-1-yl-5-phenyl-3,6,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

What is the SMILES notation for 4-dibenzofuran-1-yl-5-phenyl-3,6,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The canonical SMILES for 4-dibenzofuran-1-yl-5-phenyl-3,6,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is c1ccc(-c2nc3c4ccccc4n4c5ccccc5nc4c3nc2-c2cccc3oc4ccccc4c23)cc1.

What is the InChIKey of 4-dibenzofuran-1-yl-5-phenyl-3,6,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The InChIKey is QDSYLCPJXGSBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20N4O/c1-2-11-21(12-3-1)31-33(24-15-10-20-29-30(24)23-14-5-9-19-28(23)40-29)38-34-32(37-31)22-13-4-7-17-26(22)39-27-18-8-6-16-25(27)36-35(34)39/h1-20H.

What are the key properties of 4-dibenzofuran-1-yl-5-phenyl-3,6,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

4-dibenzofuran-1-yl-5-phenyl-3,6,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 512.57 g/mol, XLogP of 8.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-dibenzofuran-1-yl-5-phenyl-3,6,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 163388308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).