tert-butyl N-[4-[(E)-2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]phenyl]-N-methylcarbamate;tris(2-[2-[2-[4-[(E)-2-[4-(methylamino)phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate);2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetaldehyde;hydrochloride

C145H177ClF3N5O33S4 — CID 158140270

About tert-butyl N-[4-[(E)-2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]phenyl]-N-methylcarbamate;tris(2-[2-[2-[4-[(E)-2-[4-(methylamino)phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate);2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetaldehyde;hydrochloride

tert-butyl N-[4-[(E)-2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]phenyl]-N-methylcarbamate;tris(2-[2-[2-[4-[(E)-2-[4-(methylamino)phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate);2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetaldehyde;hydrochloride (PubChem CID 158140270) has the molecular formula C145H177ClF3N5O33S4 and a molecular weight of 2738.73 g/mol. Its IUPAC name is tert-butyl N-[4-[(E)-2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]phenyl]-N-methylcarbamate;tris(2-[2-[2-[4-[(E)-2-[4-(methylamino)phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate);2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetaldehyde;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[4-[(E)-2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]phenyl]-N-methylcarbamate;tris(2-[2-[2-[4-[(E)-2-[4-(methylamino)phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate);2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetaldehyde;hydrochloride
• PubChem CID: 158140270
• Molecular Formula: C145H177ClF3N5O33S4
• Molecular Weight: 2738.73 g/mol
• Exact Mass: 2736.08
• IUPAC Name: tert-butyl N-[4-[(E)-2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]phenyl]-N-methylcarbamate;tris(2-[2-[2-[4-[(E)-2-[4-(methylamino)phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate);2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetaldehyde;hydrochloride
• SMILES: CN(C(=O)OC(C)(C)C)c1ccc(/C=C/c2ccc(OCCOCCOCCO)cc2)cc1.CNc1ccc(/C=C/c2ccc(OCCOCCOCCOS(=O)(=O)c3ccc(C)cc3)cc2)cc1.CNc1ccc(/C=C/c2ccc(OCCOCCOCCOS(=O)(=O)c3ccc(C)cc3)cc2)cc1.CNc1ccc(/C=C/c2ccc(OCCOCCOCCOS(=O)(=O)c3ccc(C)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)OCCOCCOCCOc2ccc(/C=C/c3ccc(N(C)C(=O)OC(C)(C)C)cc3)cc2)cc1.Cl.O=CC(F)(F)F
• InChI: InChI=1S/C33H41NO8S.3C28H33NO6S.C26H35NO6.C2HF3O.ClH/c1-26-6-18-31(19-7-26)43(36,37)41-25-23-39-21-20-38-22-24-40-30-16-12-28(13-17-30)9-8-27-10-14-29(15-11-27)34(5)32(35)42-33(2,3)4;3*1-23-3-15-28(16-4-23)36(30,31)35-22-20-33-18-17-32-19-21-34-27-13-9-25(10-14-27)6-5-24-7-11-26(29-2)12-8-24;1-26(2,3)33-25(29)27(4)23-11-7-21(8-12-23)5-6-22-9-13-24(14-10-22)32-20-19-31-18-17-30-16-15-28;3-2(4,5)1-6;/h6-19H,20-25H2,1-5H3;3*3-16,29H,17-22H2,1-2H3;5-14,28H,15-20H2,1-4H3;1H;1H/b9-8+;4*6-5+
• InChIKey: QNBZAZXTDZTFBL-DMYDJRRESA-N
• XLogP: 27.23
• TPSA: 444.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 36
• Rotatable Bonds: 72
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2738.73
LogP ≤ 5	27.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(E)-2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]phenyl]-N-methylcarbamate;tris(2-[2-[2-[4-[(E)-2-[4-(methylamino)phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate);2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetaldehyde;hydrochloride?

The IUPAC name of tert-butyl N-[4-[(E)-2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]phenyl]-N-methylcarbamate;tris(2-[2-[2-[4-[(E)-2-[4-(methylamino)phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate);2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetaldehyde;hydrochloride (CID 158140270) is tert-butyl N-[4-[(E)-2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]phenyl]-N-methylcarbamate;tris(2-[2-[2-[4-[(E)-2-[4-(methylamino)phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate);2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetaldehyde;hydrochloride.

What is the SMILES notation for tert-butyl N-[4-[(E)-2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]phenyl]-N-methylcarbamate;tris(2-[2-[2-[4-[(E)-2-[4-(methylamino)phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate);2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetaldehyde;hydrochloride?

The canonical SMILES for tert-butyl N-[4-[(E)-2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]phenyl]-N-methylcarbamate;tris(2-[2-[2-[4-[(E)-2-[4-(methylamino)phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate);2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetaldehyde;hydrochloride is CN(C(=O)OC(C)(C)C)c1ccc(/C=C/c2ccc(OCCOCCOCCO)cc2)cc1.CNc1ccc(/C=C/c2ccc(OCCOCCOCCOS(=O)(=O)c3ccc(C)cc3)cc2)cc1.CNc1ccc(/C=C/c2ccc(OCCOCCOCCOS(=O)(=O)c3ccc(C)cc3)cc2)cc1.CNc1ccc(/C=C/c2ccc(OCCOCCOCCOS(=O)(=O)c3ccc(C)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)OCCOCCOCCOc2ccc(/C=C/c3ccc(N(C)C(=O)OC(C)(C)C)cc3)cc2)cc1.Cl.O=CC(F)(F)F.

What is the InChIKey of tert-butyl N-[4-[(E)-2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]phenyl]-N-methylcarbamate;tris(2-[2-[2-[4-[(E)-2-[4-(methylamino)phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate);2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetaldehyde;hydrochloride?

The InChIKey is QNBZAZXTDZTFBL-DMYDJRRESA-N. The full InChI is InChI=1S/C33H41NO8S.3C28H33NO6S.C26H35NO6.C2HF3O.ClH/c1-26-6-18-31(19-7-26)43(36,37)41-25-23-39-21-20-38-22-24-40-30-16-12-28(13-17-30)9-8-27-10-14-29(15-11-27)34(5)32(35)42-33(2,3)4;3*1-23-3-15-28(16-4-23)36(30,31)35-22-20-33-18-17-32-19-21-34-27-13-9-25(10-14-27)6-5-24-7-11-26(29-2)12-8-24;1-26(2,3)33-25(29)27(4)23-11-7-21(8-12-23)5-6-22-9-13-24(14-10-22)32-20-19-31-18-17-30-16-15-28;3-2(4,5)1-6;/h6-19H,20-25H2,1-5H3;3*3-16,29H,17-22H2,1-2H3;5-14,28H,15-20H2,1-4H3;1H;1H/b9-8+;4*6-5+;;.

What are the key properties of tert-butyl N-[4-[(E)-2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]phenyl]-N-methylcarbamate;tris(2-[2-[2-[4-[(E)-2-[4-(methylamino)phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate);2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetaldehyde;hydrochloride?

tert-butyl N-[4-[(E)-2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]phenyl]-N-methylcarbamate;tris(2-[2-[2-[4-[(E)-2-[4-(methylamino)phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate);2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetaldehyde;hydrochloride has a molecular weight of 2738.73 g/mol, XLogP of 27.23, 72 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[(E)-2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]phenyl]-N-methylcarbamate;tris(2-[2-[2-[4-[(E)-2-[4-(methylamino)phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate);2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetaldehyde;hydrochloride is sourced from PubChem (CID 158140270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).