2-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)-4,6-diphenyl-1,3,5-triazine

C39H23N3O — CID 139338009

About 2-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)-4,6-diphenyl-1,3,5-triazine

2-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 139338009) has the molecular formula C39H23N3O and a molecular weight of 549.63 g/mol. Its IUPAC name is 2-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 139338009
• Molecular Formula: C39H23N3O
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.18
• IUPAC Name: 2-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3ccccc3c3ccc5c6ccccc6oc5c34)n2)cc1
• InChI: InChI=1S/C39H23N3O/c1-3-11-24(12-4-1)37-40-38(25-13-5-2-6-14-25)42-39(41-37)26-19-20-31-33(23-26)28-16-8-7-15-27(28)30-21-22-32-29-17-9-10-18-34(29)43-36(32)35(30)31/h1-23H
• InChIKey: CBXHNTSCBRHPIM-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)-4,6-diphenyl-1,3,5-triazine (CID 139338009) is 2-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3ccccc3c3ccc5c6ccccc6oc5c34)n2)cc1.

What is the InChIKey of 2-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)-4,6-diphenyl-1,3,5-triazine?

The InChIKey is CBXHNTSCBRHPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3O/c1-3-11-24(12-4-1)37-40-38(25-13-5-2-6-14-25)42-39(41-37)26-19-20-31-33(23-26)28-16-8-7-15-27(28)30-21-22-32-29-17-9-10-18-34(29)43-36(32)35(30)31/h1-23H.

What are the key properties of 2-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)-4,6-diphenyl-1,3,5-triazine?

2-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)-4,6-diphenyl-1,3,5-triazine has a molecular weight of 549.63 g/mol, XLogP of 10.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 139338009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).