[4-(4-octoxyphenyl)phenyl] 2-[4-[3-[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]-2,2-bis[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxymethyl]propoxy]-4-oxobutoxy]-4-[4-[(2S)-2-methylbutoxy]benzoyl]oxybenzoate

C129H177N3O18Si6 — CID 101264335

IUPAC[4-(4-octoxyphenyl)phenyl] 2-[4-[3-[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]-2,2-bis[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxymethyl]propoxy]-4-oxobutoxy]-4-[4-[(2S)-2-methylbutoxy]benzoyl]oxybenzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)c4ccc(OC[C@@H](C)CC)cc4)cc3OCCCC(=O)OCC(COCCCCC[Si](C)(C)O[Si](C)(C)CCCCCOc3ccc(-c4ccc(C#N)cc4)cc3)(COCCCCC[Si](C)(C)O[Si](C)(C)CCCCCOc3ccc(-c4ccc(C#N)cc4)cc3)COCCCCC[Si](C)(C)O[Si](C)(C)CCCCCOc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C129H177N3O18Si6/c1-16-18-19-20-21-31-84-139-117-73-61-114(62-74-117)115-63-77-122(78-64-115)146-128(135)124-80-79-123(147-127(134)116-65-75-121(76-66-116)144-99-104(3)17-2)95-125(124)143-88-41-42-126(133)145-103-129(100-136-81-28-22-35-89-151(4,5)148-154(10,11)92-38-25-32-85-140-118-67-55-111(56-68-118)108-49-43-105(96-130)44-50-108,101-137-82-29-23-36-90-152(6,7)149-155(12,13)93-39-26-33-86-141-119-69-57-112(58-70-119)109-51-45-106(97-131)46-52-109)102-138-83-30-24-37-91-153(8,9)150-156(14,15)94-40-27-34-87-142-120-71-59-113(60-72-120)110-53-47-107(98-132)48-54-110/h43-80,95,104H,16-42,81-94,99-103H2,1-15H3/t104-/m0/s1
InChIKeyRINOCWYNYMJCKA-BBGHVSPVSA-N
MW2226.35 g/mol
LogP33.85
Rot. Bonds78

About [4-(4-octoxyphenyl)phenyl] 2-[4-[3-[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]-2,2-bis[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxymethyl]propoxy]-4-oxobutoxy]-4-[4-[(2S)-2-methylbutoxy]benzoyl]oxybenzoate

[4-(4-octoxyphenyl)phenyl] 2-[4-[3-[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]-2,2-bis[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxymethyl]propoxy]-4-oxobutoxy]-4-[4-[(2S)-2-methylbutoxy]benzoyl]oxybenzoate (PubChem CID 101264335) has the molecular formula C129H177N3O18Si6 and a molecular weight of 2226.35 g/mol. Its IUPAC name is [4-(4-octoxyphenyl)phenyl] 2-[4-[3-[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]-2,2-bis[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxymethyl]propoxy]-4-oxobutoxy]-4-[4-[(2S)-2-methylbutoxy]benzoyl]oxybenzoate.

Molecular Properties

Compound Name[4-(4-octoxyphenyl)phenyl] 2-[4-[3-[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]-2,2-bis[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxymethyl]propoxy]-4-oxobutoxy]-4-[4-[(2S)-2-methylbutoxy]benzoyl]oxybenzoate
PubChem CID101264335
Molecular FormulaC129H177N3O18Si6
Molecular Weight2226.35 g/mol
Exact Mass2224.16
IUPAC Name[4-(4-octoxyphenyl)phenyl] 2-[4-[3-[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]-2,2-bis[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxymethyl]propoxy]-4-oxobutoxy]-4-[4-[(2S)-2-methylbutoxy]benzoyl]oxybenzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)c4ccc(OC[C@@H](C)CC)cc4)cc3OCCCC(=O)OCC(COCCCCC[Si](C)(C)O[Si](C)(C)CCCCCOc3ccc(-c4ccc(C#N)cc4)cc3)(COCCCCC[Si](C)(C)O[Si](C)(C)CCCCCOc3ccc(-c4ccc(C#N)cc4)cc3)COCCCCC[Si](C)(C)O[Si](C)(C)CCCCCOc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C129H177N3O18Si6/c1-16-18-19-20-21-31-84-139-117-73-61-114(62-74-117)115-63-77-122(78-64-115)146-128(135)124-80-79-123(147-127(134)116-65-75-121(76-66-116)144-99-104(3)17-2)95-125(124)143-88-41-42-126(133)145-103-129(100-136-81-28-22-35-89-151(4,5)148-154(10,11)92-38-25-32-85-140-118-67-55-111(56-68-118)108-49-43-105(96-130)44-50-108,101-137-82-29-23-36-90-152(6,7)149-155(12,13)93-39-26-33-86-141-119-69-57-112(58-70-119)109-51-45-106(97-131)46-52-109)102-138-83-30-24-37-91-153(8,9)150-156(14,15)94-40-27-34-87-142-120-71-59-113(60-72-120)110-53-47-107(98-132)48-54-110/h43-80,95,104H,16-42,81-94,99-103H2,1-15H3/t104-/m0/s1
InChIKeyRINOCWYNYMJCKA-BBGHVSPVSA-N
XLogP33.85
TPSA261.03 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds78
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002226.35
LogP ≤ 533.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [4-(4-octoxyphenyl)phenyl] 2-[4-[3-[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]-2,2-bis[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxymethyl]propoxy]-4-oxobutoxy]-4-[4-[(2S)-2-methylbutoxy]benzoyl]oxybenzoate with MolForge

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Related Compounds

[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
[4-(4-cyanophenoxy)carbonylphenyl] 4-decoxy-2-prop-2-enoxybenzoate
CID 101105816
[4-(4-cyanophenyl)phenyl] 4-[5-[[dimethyl(3-prop-2-enoyloxypropyl)silyl]oxy-dimethylsilyl]pentoxy]benzoate
CID 100958797
[4-(4-cyanophenyl)phenyl] 2-[3,5-bis[6-[4-(4-fluorophenyl)phenoxy]hexoxy]benzoyl]oxy-4-octoxybenzoate
CID 102084192
(4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate
CID 165103149
[4-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate
CID 102384256
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
(4-cyanophenyl) 4-(2-methylbutoxy)benzoate
CID 605615
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
[4-(4-cyanophenyl)phenyl] 4-octoxy-2-(6-prop-2-enoyloxyhexoxy)benzoate
CID 122365441
[4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate
CID 101003152
[4-[(2R)-1-butoxy-1-oxopropan-2-yl]oxyphenyl] 4-[4-[4-[[[4-[4-[4-[4-[(2R)-1-butoxy-1-oxopropan-2-yl]oxyphenoxy]carbonylphenyl]phenoxy]butyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]butoxy]phenyl]benzoate
CID 101381966

Frequently Asked Questions

What is the IUPAC name of [4-(4-octoxyphenyl)phenyl] 2-[4-[3-[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]-2,2-bis[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxymethyl]propoxy]-4-oxobutoxy]-4-[4-[(2S)-2-methylbutoxy]benzoyl]oxybenzoate?
The IUPAC name of [4-(4-octoxyphenyl)phenyl] 2-[4-[3-[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]-2,2-bis[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxymethyl]propoxy]-4-oxobutoxy]-4-[4-[(2S)-2-methylbutoxy]benzoyl]oxybenzoate (CID 101264335) is [4-(4-octoxyphenyl)phenyl] 2-[4-[3-[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]-2,2-bis[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxymethyl]propoxy]-4-oxobutoxy]-4-[4-[(2S)-2-methylbutoxy]benzoyl]oxybenzoate.
What is the SMILES notation for [4-(4-octoxyphenyl)phenyl] 2-[4-[3-[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]-2,2-bis[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxymethyl]propoxy]-4-oxobutoxy]-4-[4-[(2S)-2-methylbutoxy]benzoyl]oxybenzoate?
The canonical SMILES for [4-(4-octoxyphenyl)phenyl] 2-[4-[3-[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]-2,2-bis[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxymethyl]propoxy]-4-oxobutoxy]-4-[4-[(2S)-2-methylbutoxy]benzoyl]oxybenzoate is CCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)c4ccc(OC[C@@H](C)CC)cc4)cc3OCCCC(=O)OCC(COCCCCC[Si](C)(C)O[Si](C)(C)CCCCCOc3ccc(-c4ccc(C#N)cc4)cc3)(COCCCCC[Si](C)(C)O[Si](C)(C)CCCCCOc3ccc(-c4ccc(C#N)cc4)cc3)COCCCCC[Si](C)(C)O[Si](C)(C)CCCCCOc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-(4-octoxyphenyl)phenyl] 2-[4-[3-[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]-2,2-bis[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxymethyl]propoxy]-4-oxobutoxy]-4-[4-[(2S)-2-methylbutoxy]benzoyl]oxybenzoate?
The InChIKey is RINOCWYNYMJCKA-BBGHVSPVSA-N. The full InChI is InChI=1S/C129H177N3O18Si6/c1-16-18-19-20-21-31-84-139-117-73-61-114(62-74-117)115-63-77-122(78-64-115)146-128(135)124-80-79-123(147-127(134)116-65-75-121(76-66-116)144-99-104(3)17-2)95-125(124)143-88-41-42-126(133)145-103-129(100-136-81-28-22-35-89-151(4,5)148-154(10,11)92-38-25-32-85-140-118-67-55-111(56-68-118)108-49-43-105(96-130)44-50-108,101-137-82-29-23-36-90-152(6,7)149-155(12,13)93-39-26-33-86-141-119-69-57-112(58-70-119)109-51-45-106(97-131)46-52-109)102-138-83-30-24-37-91-153(8,9)150-156(14,15)94-40-27-34-87-142-120-71-59-113(60-72-120)110-53-47-107(98-132)48-54-110/h43-80,95,104H,16-42,81-94,99-103H2,1-15H3/t104-/m0/s1.
What are the key properties of [4-(4-octoxyphenyl)phenyl] 2-[4-[3-[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]-2,2-bis[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxymethyl]propoxy]-4-oxobutoxy]-4-[4-[(2S)-2-methylbutoxy]benzoyl]oxybenzoate?
[4-(4-octoxyphenyl)phenyl] 2-[4-[3-[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]-2,2-bis[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxymethyl]propoxy]-4-oxobutoxy]-4-[4-[(2S)-2-methylbutoxy]benzoyl]oxybenzoate has a molecular weight of 2226.35 g/mol, XLogP of 33.85, 78 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-octoxyphenyl)phenyl] 2-[4-[3-[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]-2,2-bis[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxymethyl]propoxy]-4-oxobutoxy]-4-[4-[(2S)-2-methylbutoxy]benzoyl]oxybenzoate is sourced from PubChem (CID 101264335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).