[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl] trifluoromethanesulfonate

C42H36F3N3O3S — CID 176633239

About [2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl] trifluoromethanesulfonate

[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl] trifluoromethanesulfonate (PubChem CID 176633239) has the molecular formula C42H36F3N3O3S and a molecular weight of 719.83 g/mol. Its IUPAC name is [2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl] trifluoromethanesulfonate
• PubChem CID: 176633239
• Molecular Formula: C42H36F3N3O3S
• Molecular Weight: 719.83 g/mol
• Exact Mass: 719.24
• IUPAC Name: [2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl] trifluoromethanesulfonate
• SMILES: O=S(=O)(Oc1ccc(C23CC4CC5C6CC(CC52)CC3C6C4)cc1-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1)C(F)(F)F
• InChI: InChI=1S/C42H36F3N3O3S/c43-42(44,45)52(49,50)51-37-16-15-30(41-23-25-18-33-32-17-24(20-35(33)41)21-36(41)34(32)19-25)22-31(37)26-11-13-29(14-12-26)40-47-38(27-7-3-1-4-8-27)46-39(48-40)28-9-5-2-6-10-28/h1-16,22,24-25,32-36H,17-21,23H2
• InChIKey: FOHXKLGLNQICPP-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 82.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.83
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl] trifluoromethanesulfonate?

The IUPAC name of [2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl] trifluoromethanesulfonate (CID 176633239) is [2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl] trifluoromethanesulfonate.

What is the SMILES notation for [2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl] trifluoromethanesulfonate?

The canonical SMILES for [2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(C23CC4CC5C6CC(CC52)CC3C6C4)cc1-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1)C(F)(F)F.

What is the InChIKey of [2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl] trifluoromethanesulfonate?

The InChIKey is FOHXKLGLNQICPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36F3N3O3S/c43-42(44,45)52(49,50)51-37-16-15-30(41-23-25-18-33-32-17-24(20-35(33)41)21-36(41)34(32)19-25)22-31(37)26-11-13-29(14-12-26)40-47-38(27-7-3-1-4-8-27)46-39(48-40)28-9-5-2-6-10-28/h1-16,22,24-25,32-36H,17-21,23H2.

What are the key properties of [2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl] trifluoromethanesulfonate?

[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl] trifluoromethanesulfonate has a molecular weight of 719.83 g/mol, XLogP of 9.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 176633239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).