2,4-dinaphthalen-2-yl-6-[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]-1,3,5-triazine

C57H35N3 — CID 137393173

About 2,4-dinaphthalen-2-yl-6-[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]-1,3,5-triazine

2,4-dinaphthalen-2-yl-6-[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]-1,3,5-triazine (PubChem CID 137393173) has the molecular formula C57H35N3 and a molecular weight of 761.93 g/mol. Its IUPAC name is 2,4-dinaphthalen-2-yl-6-[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]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-dinaphthalen-2-yl-6-[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]-1,3,5-triazine
• PubChem CID: 137393173
• Molecular Formula: C57H35N3
• Molecular Weight: 761.93 g/mol
• Exact Mass: 761.28
• IUPAC Name: 2,4-dinaphthalen-2-yl-6-[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]-1,3,5-triazine
• SMILES: c1ccc(-c2cc(-c3nc(-c4ccc5ccccc5c4)nc(-c4ccc5ccccc5c4)n3)cc(-c3cc4c5ccccc5c5ccccc5c4c4ccccc34)c2)cc1
• InChI: InChI=1S/C57H35N3/c1-2-14-36(15-3-1)43-32-44(52-35-53-48-22-9-8-20-46(48)47-21-10-12-24-50(47)54(53)51-25-13-11-23-49(51)52)34-45(33-43)57-59-55(41-28-26-37-16-4-6-18-39(37)30-41)58-56(60-57)42-29-27-38-17-5-7-19-40(38)31-42/h1-35H
• InChIKey: RBNHWFBNYIUZPR-UHFFFAOYSA-N
• XLogP: 15.13
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.93
LogP ≤ 5	15.13
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-dinaphthalen-2-yl-6-[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]-1,3,5-triazine?

The IUPAC name of 2,4-dinaphthalen-2-yl-6-[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]-1,3,5-triazine (CID 137393173) is 2,4-dinaphthalen-2-yl-6-[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]-1,3,5-triazine.

What is the SMILES notation for 2,4-dinaphthalen-2-yl-6-[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]-1,3,5-triazine?

The canonical SMILES for 2,4-dinaphthalen-2-yl-6-[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]-1,3,5-triazine is c1ccc(-c2cc(-c3nc(-c4ccc5ccccc5c4)nc(-c4ccc5ccccc5c4)n3)cc(-c3cc4c5ccccc5c5ccccc5c4c4ccccc34)c2)cc1.

What is the InChIKey of 2,4-dinaphthalen-2-yl-6-[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]-1,3,5-triazine?

The InChIKey is RBNHWFBNYIUZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N3/c1-2-14-36(15-3-1)43-32-44(52-35-53-48-22-9-8-20-46(48)47-21-10-12-24-50(47)54(53)51-25-13-11-23-49(51)52)34-45(33-43)57-59-55(41-28-26-37-16-4-6-18-39(37)30-41)58-56(60-57)42-29-27-38-17-5-7-19-40(38)31-42/h1-35H.

What are the key properties of 2,4-dinaphthalen-2-yl-6-[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]-1,3,5-triazine?

2,4-dinaphthalen-2-yl-6-[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]-1,3,5-triazine has a molecular weight of 761.93 g/mol, XLogP of 15.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dinaphthalen-2-yl-6-[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]-1,3,5-triazine is sourced from PubChem (CID 137393173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).