2-[3-(19,19-diphenyl-8-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine

C52H33N3 — CID 163498527

About 2-[3-(19,19-diphenyl-8-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-(19,19-diphenyl-8-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 163498527) has the molecular formula C52H33N3 and a molecular weight of 699.86 g/mol. Its IUPAC name is 2-[3-(19,19-diphenyl-8-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(19,19-diphenyl-8-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 163498527
• Molecular Formula: C52H33N3
• Molecular Weight: 699.86 g/mol
• Exact Mass: 699.27
• IUPAC Name: 2-[3-(19,19-diphenyl-8-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)c4cccc6c4c4c(cccc54)C6(c4ccccc4)c4ccccc4)c3)n2)cc1
• InChI: InChI=1S/C52H33N3/c1-5-16-34(17-6-1)49-53-50(35-18-7-2-8-19-35)55-51(54-49)38-21-13-20-36(32-38)37-30-31-41-42-26-14-28-45-47(42)48-43(44(41)33-37)27-15-29-46(48)52(45,39-22-9-3-10-23-39)40-24-11-4-12-25-40/h1-33H
• InChIKey: CSTMIWDGRNJDDR-UHFFFAOYSA-N
• XLogP: 12.70
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.86
LogP ≤ 5	12.70
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-(19,19-diphenyl-8-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[3-(19,19-diphenyl-8-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 163498527) is 2-[3-(19,19-diphenyl-8-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-(19,19-diphenyl-8-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[3-(19,19-diphenyl-8-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)c4cccc6c4c4c(cccc54)C6(c4ccccc4)c4ccccc4)c3)n2)cc1.

What is the InChIKey of 2-[3-(19,19-diphenyl-8-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is CSTMIWDGRNJDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3/c1-5-16-34(17-6-1)49-53-50(35-18-7-2-8-19-35)55-51(54-49)38-21-13-20-36(32-38)37-30-31-41-42-26-14-28-45-47(42)48-43(44(41)33-37)27-15-29-46(48)52(45,39-22-9-3-10-23-39)40-24-11-4-12-25-40/h1-33H.

What are the key properties of 2-[3-(19,19-diphenyl-8-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?

2-[3-(19,19-diphenyl-8-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 699.86 g/mol, XLogP of 12.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(19,19-diphenyl-8-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 163498527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).