2-dibenzofuran-4-yl-4-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)-6-phenyl-1,3,5-triazine

C45H25N3O2 — CID 163898297

About 2-dibenzofuran-4-yl-4-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)-6-phenyl-1,3,5-triazine

2-dibenzofuran-4-yl-4-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)-6-phenyl-1,3,5-triazine (PubChem CID 163898297) has the molecular formula C45H25N3O2 and a molecular weight of 639.71 g/mol. Its IUPAC name is 2-dibenzofuran-4-yl-4-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-4-yl-4-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)-6-phenyl-1,3,5-triazine
• PubChem CID: 163898297
• Molecular Formula: C45H25N3O2
• Molecular Weight: 639.71 g/mol
• Exact Mass: 639.19
• IUPAC Name: 2-dibenzofuran-4-yl-4-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3cccc4c3oc3ccccc34)nc(-c3cc4ccc5ccccc5c4c4oc5cc6ccccc6cc5c34)n2)cc1
• InChI: InChI=1S/C45H25N3O2/c1-2-12-27(13-3-1)43-46-44(34-19-10-18-33-32-17-8-9-20-37(32)49-41(33)34)48-45(47-43)36-24-30-22-21-26-11-6-7-16-31(26)39(30)42-40(36)35-23-28-14-4-5-15-29(28)25-38(35)50-42/h1-25H
• InChIKey: QHPMITFETFKYBP-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.71
LogP ≤ 5	12.13
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-dibenzofuran-4-yl-4-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-4-yl-4-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)-6-phenyl-1,3,5-triazine (CID 163898297) is 2-dibenzofuran-4-yl-4-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-dibenzofuran-4-yl-4-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-dibenzofuran-4-yl-4-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3cccc4c3oc3ccccc34)nc(-c3cc4ccc5ccccc5c4c4oc5cc6ccccc6cc5c34)n2)cc1.

What is the InChIKey of 2-dibenzofuran-4-yl-4-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)-6-phenyl-1,3,5-triazine?

The InChIKey is QHPMITFETFKYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N3O2/c1-2-12-27(13-3-1)43-46-44(34-19-10-18-33-32-17-8-9-20-37(32)49-41(33)34)48-45(47-43)36-24-30-22-21-26-11-6-7-16-31(26)39(30)42-40(36)35-23-28-14-4-5-15-29(28)25-38(35)50-42/h1-25H.

What are the key properties of 2-dibenzofuran-4-yl-4-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)-6-phenyl-1,3,5-triazine?

2-dibenzofuran-4-yl-4-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)-6-phenyl-1,3,5-triazine has a molecular weight of 639.71 g/mol, XLogP of 12.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-4-yl-4-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 163898297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).