2-(4-naphthalen-1-ylphenyl)-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)-5-phenylphenyl]-6-phenyl-1,3,5-triazine

C59H37N3 — CID 137392755

About 2-(4-naphthalen-1-ylphenyl)-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)-5-phenylphenyl]-6-phenyl-1,3,5-triazine

2-(4-naphthalen-1-ylphenyl)-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)-5-phenylphenyl]-6-phenyl-1,3,5-triazine (PubChem CID 137392755) has the molecular formula C59H37N3 and a molecular weight of 787.97 g/mol. Its IUPAC name is 2-(4-naphthalen-1-ylphenyl)-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)-5-phenylphenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(4-naphthalen-1-ylphenyl)-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)-5-phenylphenyl]-6-phenyl-1,3,5-triazine
• PubChem CID: 137392755
• Molecular Formula: C59H37N3
• Molecular Weight: 787.97 g/mol
• Exact Mass: 787.30
• IUPAC Name: 2-(4-naphthalen-1-ylphenyl)-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)-5-phenylphenyl]-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cccc6ccccc56)cc4)n3)cc(-c3cc4c5ccccc5c5ccccc5c4c4ccccc34)c2)cc1
• InChI: InChI=1S/C59H37N3/c1-3-16-38(17-4-1)43-34-44(54-37-55-50-25-10-9-23-48(50)49-24-11-13-27-52(49)56(55)53-28-14-12-26-51(53)54)36-45(35-43)59-61-57(41-19-5-2-6-20-41)60-58(62-59)42-32-30-40(31-33-42)47-29-15-21-39-18-7-8-22-46(39)47/h1-37H
• InChIKey: ZROCFVVBQDHOFN-UHFFFAOYSA-N
• XLogP: 15.64
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.97
LogP ≤ 5	15.64
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-(4-naphthalen-1-ylphenyl)-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)-5-phenylphenyl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-(4-naphthalen-1-ylphenyl)-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)-5-phenylphenyl]-6-phenyl-1,3,5-triazine (CID 137392755) is 2-(4-naphthalen-1-ylphenyl)-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)-5-phenylphenyl]-6-phenyl-1,3,5-triazine.

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

The canonical SMILES for 2-(4-naphthalen-1-ylphenyl)-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)-5-phenylphenyl]-6-phenyl-1,3,5-triazine is c1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cccc6ccccc56)cc4)n3)cc(-c3cc4c5ccccc5c5ccccc5c4c4ccccc34)c2)cc1.

What is the InChIKey of 2-(4-naphthalen-1-ylphenyl)-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)-5-phenylphenyl]-6-phenyl-1,3,5-triazine?

The InChIKey is ZROCFVVBQDHOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N3/c1-3-16-38(17-4-1)43-34-44(54-37-55-50-25-10-9-23-48(50)49-24-11-13-27-52(49)56(55)53-28-14-12-26-51(53)54)36-45(35-43)59-61-57(41-19-5-2-6-20-41)60-58(62-59)42-32-30-40(31-33-42)47-29-15-21-39-18-7-8-22-46(39)47/h1-37H.

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

2-(4-naphthalen-1-ylphenyl)-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)-5-phenylphenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 787.97 g/mol, XLogP of 15.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-naphthalen-1-ylphenyl)-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)-5-phenylphenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 137392755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).