2-dibenzothiophen-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-phenyl-1,3,5-triazine

C41H23N3OS — CID 166848565

About 2-dibenzothiophen-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-phenyl-1,3,5-triazine

2-dibenzothiophen-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-phenyl-1,3,5-triazine (PubChem CID 166848565) has the molecular formula C41H23N3OS and a molecular weight of 605.72 g/mol. Its IUPAC name is 2-dibenzothiophen-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-phenyl-1,3,5-triazine
• PubChem CID: 166848565
• Molecular Formula: C41H23N3OS
• Molecular Weight: 605.72 g/mol
• Exact Mass: 605.16
• IUPAC Name: 2-dibenzothiophen-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3cccc4oc5cc6ccc7ccccc7c6cc5c34)nc(-c3cccc4sc5ccccc5c34)n2)cc1
• InChI: InChI=1S/C41H23N3OS/c1-2-11-25(12-3-1)39-42-40(44-41(43-39)30-16-9-19-36-38(30)28-14-6-7-18-35(28)46-36)29-15-8-17-33-37(29)32-23-31-26(22-34(32)45-33)21-20-24-10-4-5-13-27(24)31/h1-23H
• InChIKey: QYHMBVMPRXURNZ-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-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-dibenzothiophen-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-phenyl-1,3,5-triazine (CID 166848565) is 2-dibenzothiophen-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-dibenzothiophen-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-dibenzothiophen-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3cccc4oc5cc6ccc7ccccc7c6cc5c34)nc(-c3cccc4sc5ccccc5c34)n2)cc1.

What is the InChIKey of 2-dibenzothiophen-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-phenyl-1,3,5-triazine?

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

What are the key properties of 2-dibenzothiophen-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-phenyl-1,3,5-triazine?

2-dibenzothiophen-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-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-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 166848565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).