2-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-4-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine

C48H30N4 — CID 129289285

About 2-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-4-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-4-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 129289285) has the molecular formula C48H30N4 and a molecular weight of 662.80 g/mol. Its IUPAC name is 2-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-4-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-4-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 129289285
• Molecular Formula: C48H30N4
• Molecular Weight: 662.80 g/mol
• Exact Mass: 662.25
• IUPAC Name: 2-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-4-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccnc4)c(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)c3)n2)cc1
• InChI: InChI=1S/C48H30N4/c1-3-14-31(15-4-1)46-50-47(32-16-5-2-6-17-32)52-48(51-46)33-25-26-35(34-18-13-27-49-30-34)42(28-33)43-29-44-38-21-8-7-19-36(38)37-20-9-11-23-40(37)45(44)41-24-12-10-22-39(41)43/h1-30H
• InChIKey: NJQRDNLZBSKLNA-UHFFFAOYSA-N
• XLogP: 12.21
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.80
LogP ≤ 5	12.21
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-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-4-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-4-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine (CID 129289285) is 2-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-4-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-4-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-4-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccnc4)c(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)c3)n2)cc1.

What is the InChIKey of 2-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-4-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is NJQRDNLZBSKLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N4/c1-3-14-31(15-4-1)46-50-47(32-16-5-2-6-17-32)52-48(51-46)33-25-26-35(34-18-13-27-49-30-34)42(28-33)43-29-44-38-21-8-7-19-36(38)37-20-9-11-23-40(37)45(44)41-24-12-10-22-39(41)43/h1-30H.

What are the key properties of 2-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-4-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine?

2-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-4-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 662.80 g/mol, XLogP of 12.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-4-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 129289285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).