2-(5-dibenzofuran-1-yl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-4,6-diphenyl-1,3,5-triazine

C47H27N3O2 — CID 169053222

About 2-(5-dibenzofuran-1-yl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-4,6-diphenyl-1,3,5-triazine

2-(5-dibenzofuran-1-yl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 169053222) has the molecular formula C47H27N3O2 and a molecular weight of 665.75 g/mol. Its IUPAC name is 2-(5-dibenzofuran-1-yl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(5-dibenzofuran-1-yl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 169053222
• Molecular Formula: C47H27N3O2
• Molecular Weight: 665.75 g/mol
• Exact Mass: 665.21
• IUPAC Name: 2-(5-dibenzofuran-1-yl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3ccc3cc5c(cc34)oc3cccc(-c4cccc6oc7ccccc7c46)c35)n2)cc1
• InChI: InChI=1S/C47H27N3O2/c1-3-12-28(13-4-1)45-48-46(29-14-5-2-6-15-29)50-47(49-45)35-20-9-17-31-32(35)25-24-30-26-38-42(27-37(30)31)52-41-23-11-19-34(44(38)41)33-18-10-22-40-43(33)36-16-7-8-21-39(36)51-40/h1-27H
• InChIKey: MWUQVMIFHJEUFK-UHFFFAOYSA-N
• XLogP: 12.64
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.75
LogP ≤ 5	12.64
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 2-(5-dibenzofuran-1-yl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-(5-dibenzofuran-1-yl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-4,6-diphenyl-1,3,5-triazine (CID 169053222) is 2-(5-dibenzofuran-1-yl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-(5-dibenzofuran-1-yl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-(5-dibenzofuran-1-yl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3ccc3cc5c(cc34)oc3cccc(-c4cccc6oc7ccccc7c46)c35)n2)cc1.

What is the InChIKey of 2-(5-dibenzofuran-1-yl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-4,6-diphenyl-1,3,5-triazine?

The InChIKey is MWUQVMIFHJEUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N3O2/c1-3-12-28(13-4-1)45-48-46(29-14-5-2-6-15-29)50-47(49-45)35-20-9-17-31-32(35)25-24-30-26-38-42(27-37(30)31)52-41-23-11-19-34(44(38)41)33-18-10-22-40-43(33)36-16-7-8-21-39(36)51-40/h1-27H.

What are the key properties of 2-(5-dibenzofuran-1-yl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-4,6-diphenyl-1,3,5-triazine?

2-(5-dibenzofuran-1-yl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-4,6-diphenyl-1,3,5-triazine has a molecular weight of 665.75 g/mol, XLogP of 12.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-dibenzofuran-1-yl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 169053222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).