2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine

C37H23N3 — CID 167087547

About 2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine

2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 167087547) has the molecular formula C37H23N3 and a molecular weight of 509.61 g/mol. Its IUPAC name is 2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 167087547
• Molecular Formula: C37H23N3
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.19
• IUPAC Name: 2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3ccc3ccc5c6ccccc6ccc5c34)n2)cc1
• InChI: InChI=1S/C37H23N3/c1-3-11-26(12-4-1)35-38-36(27-13-5-2-6-14-27)40-37(39-35)33-17-9-16-31-30(33)22-20-25-19-21-29-28-15-8-7-10-24(28)18-23-32(29)34(25)31/h1-23H
• InChIKey: KOBIYHPSAKZFSJ-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine (CID 167087547) is 2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3ccc3ccc5c6ccccc6ccc5c34)n2)cc1.

What is the InChIKey of 2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine?

The InChIKey is KOBIYHPSAKZFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N3/c1-3-11-26(12-4-1)35-38-36(27-13-5-2-6-14-27)40-37(39-35)33-17-9-16-31-30(33)22-20-25-19-21-29-28-15-8-7-10-24(28)18-23-32(29)34(25)31/h1-23H.

What are the key properties of 2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine?

2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine has a molecular weight of 509.61 g/mol, XLogP of 9.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 167087547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).