2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]methyl]benzoate;tetradecyl 4-[[4,6-bis(4-tetradecoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate

C115H169N11O12 — CID 123309271

About 2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]methyl]benzoate;tetradecyl 4-[[4,6-bis(4-tetradecoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate

2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]methyl]benzoate;tetradecyl 4-[[4,6-bis(4-tetradecoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 123309271) has the molecular formula C115H169N11O12 and a molecular weight of 1897.68 g/mol. Its IUPAC name is 2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]methyl]benzoate;tetradecyl 4-[[4,6-bis(4-tetradecoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

• Compound Name: 2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]methyl]benzoate;tetradecyl 4-[[4,6-bis(4-tetradecoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
• PubChem CID: 123309271
• Molecular Formula: C115H169N11O12
• Molecular Weight: 1897.68 g/mol
• Exact Mass: 1896.30
• IUPAC Name: 2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]methyl]benzoate;tetradecyl 4-[[4,6-bis(4-tetradecoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
• SMILES: CCCCC(CC)COC(=O)c1ccc(Cc2nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)n2)cc1.CCCCCCCCCCCCCCOC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OCCCCCCCCCCCCCC)cc3)nc(Nc3ccc(C(=O)OCCCCCCCCCCCCCC)cc3)n2)cc1
• InChI: InChI=1S/C66H102N6O6.C49H67N5O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-52-76-61(73)55-40-46-58(47-41-55)67-64-70-65(68-59-48-42-56(43-49-59)62(74)77-53-38-35-32-29-26-23-20-17-14-11-8-5-2)72-66(71-64)69-60-50-44-57(45-51-60)63(75)78-54-39-36-33-30-27-24-21-18-15-12-9-6-3;1-7-13-16-35(10-4)32-58-45(55)39-21-19-38(20-22-39)31-44-52-48(50-42-27-23-40(24-28-42)46(56)59-33-36(11-5)17-14-8-2)54-49(53-44)51-43-29-25-41(26-30-43)47(57)60-34-37(12-6)18-15-9-3/h40-51H,4-39,52-54H2,1-3H3,(H3,67,68,69,70,71,72);19-30,35-37H,7-18,31-34H2,1-6H3,(H2,50,51,52,53,54)
• InChIKey: HXFYSMJARSMIDH-UHFFFAOYSA-N
• XLogP: 31.75
• TPSA: 295.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 75
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1897.68
LogP ≤ 5	31.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]methyl]benzoate;tetradecyl 4-[[4,6-bis(4-tetradecoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate?

The IUPAC name of 2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]methyl]benzoate;tetradecyl 4-[[4,6-bis(4-tetradecoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate (CID 123309271) is 2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]methyl]benzoate;tetradecyl 4-[[4,6-bis(4-tetradecoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate.

What is the SMILES notation for 2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]methyl]benzoate;tetradecyl 4-[[4,6-bis(4-tetradecoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate?

The canonical SMILES for 2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]methyl]benzoate;tetradecyl 4-[[4,6-bis(4-tetradecoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate is CCCCC(CC)COC(=O)c1ccc(Cc2nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)n2)cc1.CCCCCCCCCCCCCCOC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OCCCCCCCCCCCCCC)cc3)nc(Nc3ccc(C(=O)OCCCCCCCCCCCCCC)cc3)n2)cc1.

What is the InChIKey of 2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]methyl]benzoate;tetradecyl 4-[[4,6-bis(4-tetradecoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate?

The InChIKey is HXFYSMJARSMIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H102N6O6.C49H67N5O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-52-76-61(73)55-40-46-58(47-41-55)67-64-70-65(68-59-48-42-56(43-49-59)62(74)77-53-38-35-32-29-26-23-20-17-14-11-8-5-2)72-66(71-64)69-60-50-44-57(45-51-60)63(75)78-54-39-36-33-30-27-24-21-18-15-12-9-6-3;1-7-13-16-35(10-4)32-58-45(55)39-21-19-38(20-22-39)31-44-52-48(50-42-27-23-40(24-28-42)46(56)59-33-36(11-5)17-14-8-2)54-49(53-44)51-43-29-25-41(26-30-43)47(57)60-34-37(12-6)18-15-9-3/h40-51H,4-39,52-54H2,1-3H3,(H3,67,68,69,70,71,72);19-30,35-37H,7-18,31-34H2,1-6H3,(H2,50,51,52,53,54).

What are the key properties of 2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]methyl]benzoate;tetradecyl 4-[[4,6-bis(4-tetradecoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate?

2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]methyl]benzoate;tetradecyl 4-[[4,6-bis(4-tetradecoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 1897.68 g/mol, XLogP of 31.75, 75 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]methyl]benzoate;tetradecyl 4-[[4,6-bis(4-tetradecoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 123309271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).