2-[2-[2-[2-[5-[(E)-2-[4-[(E)-2-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]-2,3-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanol

C59H89N5O17 — CID 102287273

IUPAC2-[2-[2-[2-[5-[(E)-2-[4-[(E)-2-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]-2,3-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanol
SMILESCC[C@H](C)COc1cc(/C=C/c2cc(OCCOCCOCCOCCO)c(OCCOCCOCCOCCO)c(OCCOCCOCCOCCO)c2)c(OC[C@@H](C)CC)cc1/C=C/c1ccc(-c2nc(N)nc(N)n2)cc1
InChIInChI=1S/C59H89N5O17/c1-5-45(3)43-80-52-42-51(53(81-44-46(4)6-2)41-50(52)13-9-47-7-11-49(12-8-47)57-62-58(60)64-59(61)63-57)14-10-48-39-54(77-36-33-74-30-27-71-24-21-68-18-15-65)56(79-38-35-76-32-29-73-26-23-70-20-17-67)55(40-48)78-37-34-75-31-28-72-25-22-69-19-16-66/h7-14,39-42,45-46,65-67H,5-6,15-38,43-44H2,1-4H3,(H4,60,61,62,63,64)/b13-9+,14-10+/t45-,46-/m0/s1
InChIKeyGKTWJSQPSPFVIP-RKSDBUNPSA-N
MW1140.38 g/mol
LogP6.16
Rot. Bonds49

About 2-[2-[2-[2-[5-[(E)-2-[4-[(E)-2-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]-2,3-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanol

2-[2-[2-[2-[5-[(E)-2-[4-[(E)-2-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]-2,3-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanol (PubChem CID 102287273) has the molecular formula C59H89N5O17 and a molecular weight of 1140.38 g/mol. Its IUPAC name is 2-[2-[2-[2-[5-[(E)-2-[4-[(E)-2-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]-2,3-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[2-[2-[5-[(E)-2-[4-[(E)-2-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]-2,3-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanol
PubChem CID102287273
Molecular FormulaC59H89N5O17
Molecular Weight1140.38 g/mol
Exact Mass1139.63
IUPAC Name2-[2-[2-[2-[5-[(E)-2-[4-[(E)-2-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]-2,3-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanol
SMILESCC[C@H](C)COc1cc(/C=C/c2cc(OCCOCCOCCOCCO)c(OCCOCCOCCOCCO)c(OCCOCCOCCOCCO)c2)c(OC[C@@H](C)CC)cc1/C=C/c1ccc(-c2nc(N)nc(N)n2)cc1
InChIInChI=1S/C59H89N5O17/c1-5-45(3)43-80-52-42-51(53(81-44-46(4)6-2)41-50(52)13-9-47-7-11-49(12-8-47)57-62-58(60)64-59(61)63-57)14-10-48-39-54(77-36-33-74-30-27-71-24-21-68-18-15-65)56(79-38-35-76-32-29-73-26-23-70-20-17-67)55(40-48)78-37-34-75-31-28-72-25-22-69-19-16-66/h7-14,39-42,45-46,65-67H,5-6,15-38,43-44H2,1-4H3,(H4,60,61,62,63,64)/b13-9+,14-10+/t45-,46-/m0/s1
InChIKeyGKTWJSQPSPFVIP-RKSDBUNPSA-N
XLogP6.16
TPSA280.62 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds49
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001140.38
LogP ≤ 56.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[5-[(E)-2-[4-[(E)-2-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]-2,3-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[5-[(E)-2-[4-[(E)-2-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]-2,3-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[2-[2-[5-[(E)-2-[4-[(E)-2-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]-2,3-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanol (CID 102287273) is 2-[2-[2-[2-[5-[(E)-2-[4-[(E)-2-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]-2,3-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[2-[2-[5-[(E)-2-[4-[(E)-2-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]-2,3-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[2-[2-[5-[(E)-2-[4-[(E)-2-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]-2,3-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanol is CC[C@H](C)COc1cc(/C=C/c2cc(OCCOCCOCCOCCO)c(OCCOCCOCCOCCO)c(OCCOCCOCCOCCO)c2)c(OC[C@@H](C)CC)cc1/C=C/c1ccc(-c2nc(N)nc(N)n2)cc1.
What is the InChIKey of 2-[2-[2-[2-[5-[(E)-2-[4-[(E)-2-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]-2,3-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanol?
The InChIKey is GKTWJSQPSPFVIP-RKSDBUNPSA-N. The full InChI is InChI=1S/C59H89N5O17/c1-5-45(3)43-80-52-42-51(53(81-44-46(4)6-2)41-50(52)13-9-47-7-11-49(12-8-47)57-62-58(60)64-59(61)63-57)14-10-48-39-54(77-36-33-74-30-27-71-24-21-68-18-15-65)56(79-38-35-76-32-29-73-26-23-70-20-17-67)55(40-48)78-37-34-75-31-28-72-25-22-69-19-16-66/h7-14,39-42,45-46,65-67H,5-6,15-38,43-44H2,1-4H3,(H4,60,61,62,63,64)/b13-9+,14-10+/t45-,46-/m0/s1.
What are the key properties of 2-[2-[2-[2-[5-[(E)-2-[4-[(E)-2-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]-2,3-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanol?
2-[2-[2-[2-[5-[(E)-2-[4-[(E)-2-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]-2,3-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanol has a molecular weight of 1140.38 g/mol, XLogP of 6.16, 49 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[5-[(E)-2-[4-[(E)-2-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]-2,3-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanol is sourced from PubChem (CID 102287273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).