2-[3-[21-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridin-3-ylphenyl]-5-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]phenyl]-4-[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)-2-pyridin-3-ylphenyl]-6-phenyl-1,3,5-triazine

C96H58N8 — CID 129293397

About 2-[3-[21-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridin-3-ylphenyl]-5-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]phenyl]-4-[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)-2-pyridin-3-ylphenyl]-6-phenyl-1,3,5-triazine

2-[3-[21-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridin-3-ylphenyl]-5-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]phenyl]-4-[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)-2-pyridin-3-ylphenyl]-6-phenyl-1,3,5-triazine (PubChem CID 129293397) has the molecular formula C96H58N8 and a molecular weight of 1323.58 g/mol. Its IUPAC name is 2-[3-[21-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridin-3-ylphenyl]-5-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]phenyl]-4-[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)-2-pyridin-3-ylphenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-[21-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridin-3-ylphenyl]-5-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]phenyl]-4-[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)-2-pyridin-3-ylphenyl]-6-phenyl-1,3,5-triazine
• PubChem CID: 129293397
• Molecular Formula: C96H58N8
• Molecular Weight: 1323.58 g/mol
• Exact Mass: 1322.48
• IUPAC Name: 2-[3-[21-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridin-3-ylphenyl]-5-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]phenyl]-4-[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)-2-pyridin-3-ylphenyl]-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccnc4)c(-c4cc5c6ccc(-c7cccc(-c8nc(-c9ccccc9)nc(-c9cccc(-c%10cc%11c%12ccccc%12c%12ccccc%12c%11c%11ccccc%10%11)c9-c9cccnc9)n8)c7)cc6c6ccccc6c5c5ccccc45)c3)n2)cc1
• InChI: InChI=1S/C96H58N8/c1-4-24-59(25-5-1)91-99-92(60-26-6-2-7-27-60)101-95(100-91)65-47-48-68(66-32-22-50-97-57-66)82(54-65)85-56-87-75-49-46-63(53-83(75)72-37-13-17-41-77(72)90(87)79-43-19-15-39-74(79)85)62-30-20-31-64(52-62)94-102-93(61-28-8-3-9-29-61)103-96(104-94)81-45-21-44-80(88(81)67-33-23-51-98-58-67)84-55-86-71-36-11-10-34-69(71)70-35-12-16-40-76(70)89(86)78-42-18-14-38-73(78)84/h1-58H
• InChIKey: HTRQTAYCEDULME-UHFFFAOYSA-N
• XLogP: 24.41
• TPSA: 103.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1323.58
LogP ≤ 5	24.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridin-3-ylphenyl]-5-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]phenyl]-4-[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)-2-pyridin-3-ylphenyl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[3-[21-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridin-3-ylphenyl]-5-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]phenyl]-4-[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)-2-pyridin-3-ylphenyl]-6-phenyl-1,3,5-triazine (CID 129293397) is 2-[3-[21-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridin-3-ylphenyl]-5-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]phenyl]-4-[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)-2-pyridin-3-ylphenyl]-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-[21-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridin-3-ylphenyl]-5-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]phenyl]-4-[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)-2-pyridin-3-ylphenyl]-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-[3-[21-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridin-3-ylphenyl]-5-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]phenyl]-4-[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)-2-pyridin-3-ylphenyl]-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccnc4)c(-c4cc5c6ccc(-c7cccc(-c8nc(-c9ccccc9)nc(-c9cccc(-c%10cc%11c%12ccccc%12c%12ccccc%12c%11c%11ccccc%10%11)c9-c9cccnc9)n8)c7)cc6c6ccccc6c5c5ccccc45)c3)n2)cc1.

What is the InChIKey of 2-[3-[21-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridin-3-ylphenyl]-5-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]phenyl]-4-[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)-2-pyridin-3-ylphenyl]-6-phenyl-1,3,5-triazine?

The InChIKey is HTRQTAYCEDULME-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H58N8/c1-4-24-59(25-5-1)91-99-92(60-26-6-2-7-27-60)101-95(100-91)65-47-48-68(66-32-22-50-97-57-66)82(54-65)85-56-87-75-49-46-63(53-83(75)72-37-13-17-41-77(72)90(87)79-43-19-15-39-74(79)85)62-30-20-31-64(52-62)94-102-93(61-28-8-3-9-29-61)103-96(104-94)81-45-21-44-80(88(81)67-33-23-51-98-58-67)84-55-86-71-36-11-10-34-69(71)70-35-12-16-40-76(70)89(86)78-42-18-14-38-73(78)84/h1-58H.

What are the key properties of 2-[3-[21-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridin-3-ylphenyl]-5-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]phenyl]-4-[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)-2-pyridin-3-ylphenyl]-6-phenyl-1,3,5-triazine?

2-[3-[21-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridin-3-ylphenyl]-5-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]phenyl]-4-[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)-2-pyridin-3-ylphenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 1323.58 g/mol, XLogP of 24.41, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[21-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridin-3-ylphenyl]-5-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]phenyl]-4-[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)-2-pyridin-3-ylphenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 129293397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).