3-[2,5-di(propan-2-yl)phenyl]prop-2-enoic acid;2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate

C63H86N6O8 — CID 139330395

About 3-[2,5-di(propan-2-yl)phenyl]prop-2-enoic acid;2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate

3-[2,5-di(propan-2-yl)phenyl]prop-2-enoic acid;2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 139330395) has the molecular formula C63H86N6O8 and a molecular weight of 1055.42 g/mol. Its IUPAC name is 3-[2,5-di(propan-2-yl)phenyl]prop-2-enoic acid;2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

• Compound Name: 3-[2,5-di(propan-2-yl)phenyl]prop-2-enoic acid;2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate
• PubChem CID: 139330395
• Molecular Formula: C63H86N6O8
• Molecular Weight: 1055.42 g/mol
• Exact Mass: 1054.65
• IUPAC Name: 3-[2,5-di(propan-2-yl)phenyl]prop-2-enoic acid;2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate
• SMILES: CC(C)c1ccc(C(C)C)c(C=CC(=O)O)c1.CCCCC(CC)COC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)n2)cc1
• InChI: InChI=1S/C48H66N6O6.C15H20O2/c1-7-13-16-34(10-4)31-58-43(55)37-19-25-40(26-20-37)49-46-52-47(50-41-27-21-38(22-28-41)44(56)59-32-35(11-5)17-14-8-2)54-48(53-46)51-42-29-23-39(24-30-42)45(57)60-33-36(12-6)18-15-9-3;1-10(2)12-5-7-14(11(3)4)13(9-12)6-8-15(16)17/h19-30,34-36H,7-18,31-33H2,1-6H3,(H3,49,50,51,52,53,54);5-11H,1-4H3,(H,16,17)
• InChIKey: ZMXLBYWRHBWRRZ-UHFFFAOYSA-N
• XLogP: 16.25
• TPSA: 190.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.42
LogP ≤ 5	16.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-di(propan-2-yl)phenyl]prop-2-enoic acid;2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate?

The IUPAC name of 3-[2,5-di(propan-2-yl)phenyl]prop-2-enoic acid;2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate (CID 139330395) is 3-[2,5-di(propan-2-yl)phenyl]prop-2-enoic acid;2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate.

What is the SMILES notation for 3-[2,5-di(propan-2-yl)phenyl]prop-2-enoic acid;2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate?

The canonical SMILES for 3-[2,5-di(propan-2-yl)phenyl]prop-2-enoic acid;2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate is CC(C)c1ccc(C(C)C)c(C=CC(=O)O)c1.CCCCC(CC)COC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)n2)cc1.

What is the InChIKey of 3-[2,5-di(propan-2-yl)phenyl]prop-2-enoic acid;2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate?

The InChIKey is ZMXLBYWRHBWRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H66N6O6.C15H20O2/c1-7-13-16-34(10-4)31-58-43(55)37-19-25-40(26-20-37)49-46-52-47(50-41-27-21-38(22-28-41)44(56)59-32-35(11-5)17-14-8-2)54-48(53-46)51-42-29-23-39(24-30-42)45(57)60-33-36(12-6)18-15-9-3;1-10(2)12-5-7-14(11(3)4)13(9-12)6-8-15(16)17/h19-30,34-36H,7-18,31-33H2,1-6H3,(H3,49,50,51,52,53,54);5-11H,1-4H3,(H,16,17).

What are the key properties of 3-[2,5-di(propan-2-yl)phenyl]prop-2-enoic acid;2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate?

3-[2,5-di(propan-2-yl)phenyl]prop-2-enoic acid;2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 1055.42 g/mol, XLogP of 16.25, 31 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,5-di(propan-2-yl)phenyl]prop-2-enoic acid;2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 139330395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).