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-4-yl)-4,6-diphenyl-1,3,5-triazine

C37H21N3O — CID 171043965

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-4-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-4-yl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 171043965) 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-4-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-4-yl)-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 171043965
• 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-4-yl)-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3cc3oc5cccc6c7ccccc7c4c3c56)n2)cc1
• InChI: InChI=1S/C37H21N3O/c1-3-11-22(12-4-1)35-38-36(23-13-5-2-6-14-23)40-37(39-35)28-19-9-17-27-29(28)21-31-34-32(27)25-16-8-7-15-24(25)26-18-10-20-30(41-31)33(26)34/h1-21H
• InChIKey: FCSVMYOIVHONCI-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-4-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-4-yl)-4,6-diphenyl-1,3,5-triazine (CID 171043965) 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-4-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-4-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-4-yl)-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3cc3oc5cccc6c7ccccc7c4c3c56)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-4-yl)-4,6-diphenyl-1,3,5-triazine?

The InChIKey is FCSVMYOIVHONCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N3O/c1-3-11-22(12-4-1)35-38-36(23-13-5-2-6-14-23)40-37(39-35)28-19-9-17-27-29(28)21-31-34-32(27)25-16-8-7-15-24(25)26-18-10-20-30(41-31)33(26)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-4-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-4-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-4-yl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 171043965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).