2-[3-(6-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)phenyl]-4,6-diphenyl-1,3,5-triazine

C43H27N3 — CID 167087429

About 2-[3-(6-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)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-(6-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)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 167087429) has the molecular formula C43H27N3 and a molecular weight of 585.71 g/mol. Its IUPAC name is 2-[3-(6-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)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(6-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)phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 167087429
• Molecular Formula: C43H27N3
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.22
• IUPAC Name: 2-[3-(6-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)phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(ccc6ccc7c8ccccc8ccc7c65)c4)c3)n2)cc1
• InChI: InChI=1S/C43H27N3/c1-3-11-30(12-4-1)41-44-42(31-13-5-2-6-14-31)46-43(45-41)35-16-9-15-32(27-35)33-22-23-37-34(26-33)19-18-29-21-24-38-36-17-8-7-10-28(36)20-25-39(38)40(29)37/h1-27H
• InChIKey: SIUYGXQQDAIBIY-UHFFFAOYSA-N
• XLogP: 11.15
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	11.15
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-[3-(6-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)phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[3-(6-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)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 167087429) is 2-[3-(6-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)phenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-(6-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)phenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[3-(6-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)phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(ccc6ccc7c8ccccc8ccc7c65)c4)c3)n2)cc1.

What is the InChIKey of 2-[3-(6-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)phenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is SIUYGXQQDAIBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3/c1-3-11-30(12-4-1)41-44-42(31-13-5-2-6-14-31)46-43(45-41)35-16-9-15-32(27-35)33-22-23-37-34(26-33)19-18-29-21-24-38-36-17-8-7-10-28(36)20-25-39(38)40(29)37/h1-27H.

What are the key properties of 2-[3-(6-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)phenyl]-4,6-diphenyl-1,3,5-triazine?

2-[3-(6-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)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 585.71 g/mol, XLogP of 11.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(6-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)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 167087429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).