2-(23-oxahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaen-6-yl)-4,6-diphenyl-1,3,5-triazine

C37H21N3O — CID 171044020

About 2-(23-oxahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaen-6-yl)-4,6-diphenyl-1,3,5-triazine

2-(23-oxahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaen-6-yl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 171044020) has the molecular formula C37H21N3O and a molecular weight of 523.60 g/mol. Its IUPAC name is 2-(23-oxahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaen-6-yl)-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(23-oxahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaen-6-yl)-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 171044020
• Molecular Formula: C37H21N3O
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.17
• IUPAC Name: 2-(23-oxahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaen-6-yl)-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4cc5oc6cccc7c8ccccc8c(c4c3)c5c67)n2)cc1
• InChI: InChI=1S/C37H21N3O/c1-3-10-22(11-4-1)35-38-36(23-12-5-2-6-13-23)40-37(39-35)25-19-18-24-21-31-34-32(29(24)20-25)27-15-8-7-14-26(27)28-16-9-17-30(41-31)33(28)34/h1-21H
• InChIKey: PQKKNOVCLNXSLS-UHFFFAOYSA-N
• XLogP: 9.67
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	9.67
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-(23-oxahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaen-6-yl)-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-(23-oxahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaen-6-yl)-4,6-diphenyl-1,3,5-triazine (CID 171044020) is 2-(23-oxahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaen-6-yl)-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-(23-oxahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaen-6-yl)-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-(23-oxahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaen-6-yl)-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4cc5oc6cccc7c8ccccc8c(c4c3)c5c67)n2)cc1.

What is the InChIKey of 2-(23-oxahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaen-6-yl)-4,6-diphenyl-1,3,5-triazine?

The InChIKey is PQKKNOVCLNXSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N3O/c1-3-10-22(11-4-1)35-38-36(23-12-5-2-6-13-23)40-37(39-35)25-19-18-24-21-31-34-32(29(24)20-25)27-15-8-7-14-26(27)28-16-9-17-30(41-31)33(28)34/h1-21H.

What are the key properties of 2-(23-oxahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaen-6-yl)-4,6-diphenyl-1,3,5-triazine?

2-(23-oxahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaen-6-yl)-4,6-diphenyl-1,3,5-triazine has a molecular weight of 523.60 g/mol, XLogP of 9.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(23-oxahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaen-6-yl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 171044020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).