1,4-bis[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]benzene

C122H198O36 — CID 11126162

IUPAC1,4-bis[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]benzene
SMILESCC[C@H](C)COc1cc(/C=C/c2cc(OC[C@@H](C)CC)c(/C=C/c3cc(OC[C@@H](C)CC)c(/C=C/c4cc(OCCOCCOCCOCCOC)c(OCCOCCOCCOCCOC)c(OCCOCCOCCOCCOC)c4)cc3OC[C@@H](C)CC)cc2OC[C@@H](C)CC)c(OC[C@@H](C)CC)cc1/C=C/c1cc(OCCOCCOCCOCCOC)c(OCCOCCOCCOCCOC)c(OCCOCCOCCOCCOC)c1
InChIInChI=1S/C122H198O36/c1-19-97(7)91-153-111-87-107(113(155-93-99(9)21-3)85-105(111)27-25-103-81-117(147-75-69-141-63-57-135-51-45-129-39-33-123-13)121(151-79-73-145-67-61-139-55-49-133-43-37-127-17)118(82-103)148-76-70-142-64-58-136-52-46-130-40-34-124-14)29-31-109-89-116(158-96-102(12)24-6)110(90-115(109)157-95-101(11)23-5)32-30-108-88-112(154-92-98(8)20-2)106(86-114(108)156-94-100(10)22-4)28-26-104-83-119(149-77-71-143-65-59-137-53-47-131-41-35-125-15)122(152-80-74-146-68-62-140-56-50-134-44-38-128-18)120(84-104)150-78-72-144-66-60-138-54-48-132-42-36-126-16/h25-32,81-90,97-102H,19-24,33-80,91-96H2,1-18H3/b27-25+,28-26+,31-29+,32-30+/t97-,98-,99-,100-,101-,102-/m0/s1
InChIKeyXANUKIPQCJYHSM-NYXBLOSNSA-N
MW2240.89 g/mol
LogP19.37
Rot. Bonds110

About 1,4-bis[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]benzene

1,4-bis[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]benzene (PubChem CID 11126162) has the molecular formula C122H198O36 and a molecular weight of 2240.89 g/mol. Its IUPAC name is 1,4-bis[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]benzene.

Molecular Properties

Compound Name1,4-bis[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]benzene
PubChem CID11126162
Molecular FormulaC122H198O36
Molecular Weight2240.89 g/mol
Exact Mass2239.37
IUPAC Name1,4-bis[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]benzene
SMILESCC[C@H](C)COc1cc(/C=C/c2cc(OC[C@@H](C)CC)c(/C=C/c3cc(OC[C@@H](C)CC)c(/C=C/c4cc(OCCOCCOCCOCCOC)c(OCCOCCOCCOCCOC)c(OCCOCCOCCOCCOC)c4)cc3OC[C@@H](C)CC)cc2OC[C@@H](C)CC)c(OC[C@@H](C)CC)cc1/C=C/c1cc(OCCOCCOCCOCCOC)c(OCCOCCOCCOCCOC)c(OCCOCCOCCOCCOC)c1
InChIInChI=1S/C122H198O36/c1-19-97(7)91-153-111-87-107(113(155-93-99(9)21-3)85-105(111)27-25-103-81-117(147-75-69-141-63-57-135-51-45-129-39-33-123-13)121(151-79-73-145-67-61-139-55-49-133-43-37-127-17)118(82-103)148-76-70-142-64-58-136-52-46-130-40-34-124-14)29-31-109-89-116(158-96-102(12)24-6)110(90-115(109)157-95-101(11)23-5)32-30-108-88-112(154-92-98(8)20-2)106(86-114(108)156-94-100(10)22-4)28-26-104-83-119(149-77-71-143-65-59-137-53-47-131-41-35-125-15)122(152-80-74-146-68-62-140-56-50-134-44-38-128-18)120(84-104)150-78-72-144-66-60-138-54-48-132-42-36-126-16/h25-32,81-90,97-102H,19-24,33-80,91-96H2,1-18H3/b27-25+,28-26+,31-29+,32-30+/t97-,98-,99-,100-,101-,102-/m0/s1
InChIKeyXANUKIPQCJYHSM-NYXBLOSNSA-N
XLogP19.37
TPSA332.28 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds110
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002240.89
LogP ≤ 519.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 1,4-bis[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]benzene?
The IUPAC name of 1,4-bis[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]benzene (CID 11126162) is 1,4-bis[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]benzene.
What is the SMILES notation for 1,4-bis[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]benzene?
The canonical SMILES for 1,4-bis[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]benzene is CC[C@H](C)COc1cc(/C=C/c2cc(OC[C@@H](C)CC)c(/C=C/c3cc(OC[C@@H](C)CC)c(/C=C/c4cc(OCCOCCOCCOCCOC)c(OCCOCCOCCOCCOC)c(OCCOCCOCCOCCOC)c4)cc3OC[C@@H](C)CC)cc2OC[C@@H](C)CC)c(OC[C@@H](C)CC)cc1/C=C/c1cc(OCCOCCOCCOCCOC)c(OCCOCCOCCOCCOC)c(OCCOCCOCCOCCOC)c1.
What is the InChIKey of 1,4-bis[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]benzene?
The InChIKey is XANUKIPQCJYHSM-NYXBLOSNSA-N. The full InChI is InChI=1S/C122H198O36/c1-19-97(7)91-153-111-87-107(113(155-93-99(9)21-3)85-105(111)27-25-103-81-117(147-75-69-141-63-57-135-51-45-129-39-33-123-13)121(151-79-73-145-67-61-139-55-49-133-43-37-127-17)118(82-103)148-76-70-142-64-58-136-52-46-130-40-34-124-14)29-31-109-89-116(158-96-102(12)24-6)110(90-115(109)157-95-101(11)23-5)32-30-108-88-112(154-92-98(8)20-2)106(86-114(108)156-94-100(10)22-4)28-26-104-83-119(149-77-71-143-65-59-137-53-47-131-41-35-125-15)122(152-80-74-146-68-62-140-56-50-134-44-38-128-18)120(84-104)150-78-72-144-66-60-138-54-48-132-42-36-126-16/h25-32,81-90,97-102H,19-24,33-80,91-96H2,1-18H3/b27-25+,28-26+,31-29+,32-30+/t97-,98-,99-,100-,101-,102-/m0/s1.
What are the key properties of 1,4-bis[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]benzene?
1,4-bis[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]benzene has a molecular weight of 2240.89 g/mol, XLogP of 19.37, 110 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]benzene is sourced from PubChem (CID 11126162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).