4-(4-dibenzofuran-4-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene 1-oxide

C36H21O4P — CID 118220229

About 4-(4-dibenzofuran-4-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene 1-oxide

4-(4-dibenzofuran-4-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene 1-oxide (PubChem CID 118220229) has the molecular formula C36H21O4P and a molecular weight of 548.53 g/mol. Its IUPAC name is 4-(4-dibenzofuran-4-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene 1-oxide.

Molecular Properties

• Compound Name: 4-(4-dibenzofuran-4-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene 1-oxide
• PubChem CID: 118220229
• Molecular Formula: C36H21O4P
• Molecular Weight: 548.53 g/mol
• Exact Mass: 548.12
• IUPAC Name: 4-(4-dibenzofuran-4-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene 1-oxide
• SMILES: O=P12c3ccccc3Oc3cccc(c31)Oc1ccc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc12
• InChI: InChI=1S/C36H21O4P/c37-41-33-14-4-3-11-29(33)38-31-12-6-13-32(36(31)41)39-30-20-19-24(21-34(30)41)22-15-17-23(18-16-22)25-8-5-9-27-26-7-1-2-10-28(26)40-35(25)27/h1-21H
• InChIKey: NETCSRXYQKNRPY-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 48.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.53
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzofuran-4-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene 1-oxide?

The IUPAC name of 4-(4-dibenzofuran-4-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene 1-oxide (CID 118220229) is 4-(4-dibenzofuran-4-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene 1-oxide.

What is the SMILES notation for 4-(4-dibenzofuran-4-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene 1-oxide?

The canonical SMILES for 4-(4-dibenzofuran-4-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene 1-oxide is O=P12c3ccccc3Oc3cccc(c31)Oc1ccc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc12.

What is the InChIKey of 4-(4-dibenzofuran-4-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene 1-oxide?

The InChIKey is NETCSRXYQKNRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21O4P/c37-41-33-14-4-3-11-29(33)38-31-12-6-13-32(36(31)41)39-30-20-19-24(21-34(30)41)22-15-17-23(18-16-22)25-8-5-9-27-26-7-1-2-10-28(26)40-35(25)27/h1-21H.

What are the key properties of 4-(4-dibenzofuran-4-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene 1-oxide?

4-(4-dibenzofuran-4-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene 1-oxide has a molecular weight of 548.53 g/mol, XLogP of 8.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-dibenzofuran-4-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene 1-oxide is sourced from PubChem (CID 118220229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).