2-dibenzofuran-2-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine;2-dibenzofuran-3-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-4-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine

C123H69N9O5S — CID 161458605

About 2-dibenzofuran-2-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine;2-dibenzofuran-3-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-4-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine

2-dibenzofuran-2-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine;2-dibenzofuran-3-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-4-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine (PubChem CID 161458605) has the molecular formula C123H69N9O5S and a molecular weight of 1785.03 g/mol. Its IUPAC name is 2-dibenzofuran-2-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine;2-dibenzofuran-3-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-4-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-2-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine;2-dibenzofuran-3-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-4-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine
• PubChem CID: 161458605
• Molecular Formula: C123H69N9O5S
• Molecular Weight: 1785.03 g/mol
• Exact Mass: 1783.51
• IUPAC Name: 2-dibenzofuran-2-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine;2-dibenzofuran-3-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-4-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc4c(ccc5ccc6oc7ccccc7c6c54)c3)nc(-c3ccc4c(c3)oc3ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccc4c(ccc5ccc6oc7ccccc7c6c54)c3)nc(-c3ccc4oc5ccccc5c4c3)n2)cc1.c1ccc(-c2nc(-c3ccc4c(ccc5ccc6oc7ccccc7c6c54)c3)nc(-c3cccc4c3sc3ccccc34)n2)cc1
• InChI: InChI=1S/2C41H23N3O2.C41H23N3OS/c1-2-8-25(9-3-1)39-42-40(44-41(43-39)28-18-20-35-32(23-28)30-10-4-6-12-33(30)45-35)27-16-19-29-26(22-27)15-14-24-17-21-36-38(37(24)29)31-11-5-7-13-34(31)46-36;1-2-8-25(9-3-1)39-42-40(44-41(43-39)28-17-20-31-30-10-4-6-12-33(30)46-36(31)23-28)27-16-19-29-26(22-27)15-14-24-18-21-35-38(37(24)29)32-11-5-7-13-34(32)45-35;1-2-9-25(10-3-1)39-42-40(44-41(43-39)32-14-8-13-30-29-11-5-7-16-35(29)46-38(30)32)27-19-21-28-26(23-27)18-17-24-20-22-34-37(36(24)28)31-12-4-6-15-33(31)45-34/h3*1-23H
• InChIKey: WBMNYBCHXODDAL-UHFFFAOYSA-N
• XLogP: 33.40
• TPSA: 181.71 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1785.03
LogP ≤ 5	33.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-2-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine;2-dibenzofuran-3-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-4-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-2-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine;2-dibenzofuran-3-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-4-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine (CID 161458605) is 2-dibenzofuran-2-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine;2-dibenzofuran-3-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-4-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-dibenzofuran-2-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine;2-dibenzofuran-3-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-4-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-dibenzofuran-2-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine;2-dibenzofuran-3-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-4-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4c(ccc5ccc6oc7ccccc7c6c54)c3)nc(-c3ccc4c(c3)oc3ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccc4c(ccc5ccc6oc7ccccc7c6c54)c3)nc(-c3ccc4oc5ccccc5c4c3)n2)cc1.c1ccc(-c2nc(-c3ccc4c(ccc5ccc6oc7ccccc7c6c54)c3)nc(-c3cccc4c3sc3ccccc34)n2)cc1.

What is the InChIKey of 2-dibenzofuran-2-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine;2-dibenzofuran-3-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-4-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine?

The InChIKey is WBMNYBCHXODDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C41H23N3O2.C41H23N3OS/c1-2-8-25(9-3-1)39-42-40(44-41(43-39)28-18-20-35-32(23-28)30-10-4-6-12-33(30)45-35)27-16-19-29-26(22-27)15-14-24-17-21-36-38(37(24)29)31-11-5-7-13-34(31)46-36;1-2-8-25(9-3-1)39-42-40(44-41(43-39)28-17-20-31-30-10-4-6-12-33(30)46-36(31)23-28)27-16-19-29-26(22-27)15-14-24-18-21-35-38(37(24)29)32-11-5-7-13-34(32)45-35;1-2-9-25(10-3-1)39-42-40(44-41(43-39)32-14-8-13-30-29-11-5-7-16-35(29)46-38(30)32)27-19-21-28-26(23-27)18-17-24-20-22-34-37(36(24)28)31-12-4-6-15-33(31)45-34/h3*1-23H.

What are the key properties of 2-dibenzofuran-2-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine;2-dibenzofuran-3-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-4-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine?

2-dibenzofuran-2-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine;2-dibenzofuran-3-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-4-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine has a molecular weight of 1785.03 g/mol, XLogP of 33.40, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-2-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine;2-dibenzofuran-3-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-4-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 161458605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).