2-dibenzothiophen-3-yl-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-6-phenyl-1,3,5-triazine

C41H23N3OS — CID 166845145

About 2-dibenzothiophen-3-yl-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-6-phenyl-1,3,5-triazine

2-dibenzothiophen-3-yl-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-6-phenyl-1,3,5-triazine (PubChem CID 166845145) has the molecular formula C41H23N3OS and a molecular weight of 605.72 g/mol. Its IUPAC name is 2-dibenzothiophen-3-yl-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-3-yl-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-6-phenyl-1,3,5-triazine
• PubChem CID: 166845145
• Molecular Formula: C41H23N3OS
• Molecular Weight: 605.72 g/mol
• Exact Mass: 605.16
• IUPAC Name: 2-dibenzothiophen-3-yl-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3cc4ccc5ccccc5c4c4oc5ccccc5c34)n2)cc1
• InChI: InChI=1S/C41H23N3OS/c1-2-11-25(12-3-1)39-42-40(27-20-21-30-29-14-7-9-17-34(29)46-35(30)23-27)44-41(43-39)32-22-26-19-18-24-10-4-5-13-28(24)36(26)38-37(32)31-15-6-8-16-33(31)45-38/h1-23H
• InChIKey: GEJVDZLFZSJXBN-UHFFFAOYSA-N
• XLogP: 11.45
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.72
LogP ≤ 5	11.45
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-dibenzothiophen-3-yl-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-dibenzothiophen-3-yl-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-6-phenyl-1,3,5-triazine (CID 166845145) is 2-dibenzothiophen-3-yl-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-dibenzothiophen-3-yl-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-dibenzothiophen-3-yl-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3cc4ccc5ccccc5c4c4oc5ccccc5c34)n2)cc1.

What is the InChIKey of 2-dibenzothiophen-3-yl-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-6-phenyl-1,3,5-triazine?

The InChIKey is GEJVDZLFZSJXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N3OS/c1-2-11-25(12-3-1)39-42-40(27-20-21-30-29-14-7-9-17-34(29)46-35(30)23-27)44-41(43-39)32-22-26-19-18-24-10-4-5-13-28(24)36(26)38-37(32)31-15-6-8-16-33(31)45-38/h1-23H.

What are the key properties of 2-dibenzothiophen-3-yl-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-6-phenyl-1,3,5-triazine?

2-dibenzothiophen-3-yl-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-6-phenyl-1,3,5-triazine has a molecular weight of 605.72 g/mol, XLogP of 11.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-3-yl-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 166845145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).