[4-(4-cyanophenyl)phenyl] 11-[[dimethyl-[3-[tris[3-[[[11-[4-(4-cyanophenyl)phenoxy]-11-oxoundecyl]-dimethylsilyl]oxy-dimethylsilyl]propyl]silyl]propyl]silyl]oxy-dimethylsilyl]undecanoate

C124H184N4O12Si9 — CID 101258067

IUPAC[4-(4-cyanophenyl)phenyl] 11-[[dimethyl-[3-[tris[3-[[[11-[4-(4-cyanophenyl)phenoxy]-11-oxoundecyl]-dimethylsilyl]oxy-dimethylsilyl]propyl]silyl]propyl]silyl]oxy-dimethylsilyl]undecanoate
SMILESC[Si](C)(CCCCCCCCCCC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1)O[Si](C)(C)CCC[Si](CCC[Si](C)(C)O[Si](C)(C)CCCCCCCCCCC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1)(CCC[Si](C)(C)O[Si](C)(C)CCCCCCCCCCC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1)CCC[Si](C)(C)O[Si](C)(C)CCCCCCCCCCC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C124H184N4O12Si9/c1-141(2,89-45-37-29-21-17-25-33-41-53-121(129)133-117-81-73-113(74-82-117)109-65-57-105(101-125)58-66-109)137-145(9,10)93-49-97-149(98-50-94-146(11,12)138-142(3,4)90-46-38-30-22-18-26-34-42-54-122(130)134-118-83-75-114(76-84-118)110-67-59-106(102-126)60-68-110,99-51-95-147(13,14)139-143(5,6)91-47-39-31-23-19-27-35-43-55-123(131)135-119-85-77-115(78-86-119)111-69-61-107(103-127)62-70-111)100-52-96-148(15,16)140-144(7,8)92-48-40-32-24-20-28-36-44-56-124(132)136-120-87-79-116(80-88-120)112-71-63-108(104-128)64-72-112/h57-88H,17-56,89-100H2,1-16H3
InChIKeyPUYHYFJOENCRJW-UHFFFAOYSA-N
MW2175.63 g/mol
LogP37.32
Rot. Bonds76

About [4-(4-cyanophenyl)phenyl] 11-[[dimethyl-[3-[tris[3-[[[11-[4-(4-cyanophenyl)phenoxy]-11-oxoundecyl]-dimethylsilyl]oxy-dimethylsilyl]propyl]silyl]propyl]silyl]oxy-dimethylsilyl]undecanoate

[4-(4-cyanophenyl)phenyl] 11-[[dimethyl-[3-[tris[3-[[[11-[4-(4-cyanophenyl)phenoxy]-11-oxoundecyl]-dimethylsilyl]oxy-dimethylsilyl]propyl]silyl]propyl]silyl]oxy-dimethylsilyl]undecanoate (PubChem CID 101258067) has the molecular formula C124H184N4O12Si9 and a molecular weight of 2175.63 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 11-[[dimethyl-[3-[tris[3-[[[11-[4-(4-cyanophenyl)phenoxy]-11-oxoundecyl]-dimethylsilyl]oxy-dimethylsilyl]propyl]silyl]propyl]silyl]oxy-dimethylsilyl]undecanoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 11-[[dimethyl-[3-[tris[3-[[[11-[4-(4-cyanophenyl)phenoxy]-11-oxoundecyl]-dimethylsilyl]oxy-dimethylsilyl]propyl]silyl]propyl]silyl]oxy-dimethylsilyl]undecanoate
PubChem CID101258067
Molecular FormulaC124H184N4O12Si9
Molecular Weight2175.63 g/mol
Exact Mass2173.18
IUPAC Name[4-(4-cyanophenyl)phenyl] 11-[[dimethyl-[3-[tris[3-[[[11-[4-(4-cyanophenyl)phenoxy]-11-oxoundecyl]-dimethylsilyl]oxy-dimethylsilyl]propyl]silyl]propyl]silyl]oxy-dimethylsilyl]undecanoate
SMILESC[Si](C)(CCCCCCCCCCC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1)O[Si](C)(C)CCC[Si](CCC[Si](C)(C)O[Si](C)(C)CCCCCCCCCCC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1)(CCC[Si](C)(C)O[Si](C)(C)CCCCCCCCCCC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1)CCC[Si](C)(C)O[Si](C)(C)CCCCCCCCCCC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C124H184N4O12Si9/c1-141(2,89-45-37-29-21-17-25-33-41-53-121(129)133-117-81-73-113(74-82-117)109-65-57-105(101-125)58-66-109)137-145(9,10)93-49-97-149(98-50-94-146(11,12)138-142(3,4)90-46-38-30-22-18-26-34-42-54-122(130)134-118-83-75-114(76-84-118)110-67-59-106(102-126)60-68-110,99-51-95-147(13,14)139-143(5,6)91-47-39-31-23-19-27-35-43-55-123(131)135-119-85-77-115(78-86-119)111-69-61-107(103-127)62-70-111)100-52-96-148(15,16)140-144(7,8)92-48-40-32-24-20-28-36-44-56-124(132)136-120-87-79-116(80-88-120)112-71-63-108(104-128)64-72-112/h57-88H,17-56,89-100H2,1-16H3
InChIKeyPUYHYFJOENCRJW-UHFFFAOYSA-N
XLogP37.32
TPSA237.28 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds76
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002175.63
LogP ≤ 537.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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-cyanophenyl)phenyl] 11-[[dimethyl-[3-[tris[3-[[[11-[4-(4-cyanophenyl)phenoxy]-11-oxoundecyl]-dimethylsilyl]oxy-dimethylsilyl]propyl]silyl]propyl]silyl]oxy-dimethylsilyl]undecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 11-[[dimethyl-[3-[tris[3-[[[11-[4-(4-cyanophenyl)phenoxy]-11-oxoundecyl]-dimethylsilyl]oxy-dimethylsilyl]propyl]silyl]propyl]silyl]oxy-dimethylsilyl]undecanoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 11-[[dimethyl-[3-[tris[3-[[[11-[4-(4-cyanophenyl)phenoxy]-11-oxoundecyl]-dimethylsilyl]oxy-dimethylsilyl]propyl]silyl]propyl]silyl]oxy-dimethylsilyl]undecanoate (CID 101258067) is [4-(4-cyanophenyl)phenyl] 11-[[dimethyl-[3-[tris[3-[[[11-[4-(4-cyanophenyl)phenoxy]-11-oxoundecyl]-dimethylsilyl]oxy-dimethylsilyl]propyl]silyl]propyl]silyl]oxy-dimethylsilyl]undecanoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 11-[[dimethyl-[3-[tris[3-[[[11-[4-(4-cyanophenyl)phenoxy]-11-oxoundecyl]-dimethylsilyl]oxy-dimethylsilyl]propyl]silyl]propyl]silyl]oxy-dimethylsilyl]undecanoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 11-[[dimethyl-[3-[tris[3-[[[11-[4-(4-cyanophenyl)phenoxy]-11-oxoundecyl]-dimethylsilyl]oxy-dimethylsilyl]propyl]silyl]propyl]silyl]oxy-dimethylsilyl]undecanoate is C[Si](C)(CCCCCCCCCCC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1)O[Si](C)(C)CCC[Si](CCC[Si](C)(C)O[Si](C)(C)CCCCCCCCCCC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1)(CCC[Si](C)(C)O[Si](C)(C)CCCCCCCCCCC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1)CCC[Si](C)(C)O[Si](C)(C)CCCCCCCCCCC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 11-[[dimethyl-[3-[tris[3-[[[11-[4-(4-cyanophenyl)phenoxy]-11-oxoundecyl]-dimethylsilyl]oxy-dimethylsilyl]propyl]silyl]propyl]silyl]oxy-dimethylsilyl]undecanoate?
The InChIKey is PUYHYFJOENCRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C124H184N4O12Si9/c1-141(2,89-45-37-29-21-17-25-33-41-53-121(129)133-117-81-73-113(74-82-117)109-65-57-105(101-125)58-66-109)137-145(9,10)93-49-97-149(98-50-94-146(11,12)138-142(3,4)90-46-38-30-22-18-26-34-42-54-122(130)134-118-83-75-114(76-84-118)110-67-59-106(102-126)60-68-110,99-51-95-147(13,14)139-143(5,6)91-47-39-31-23-19-27-35-43-55-123(131)135-119-85-77-115(78-86-119)111-69-61-107(103-127)62-70-111)100-52-96-148(15,16)140-144(7,8)92-48-40-32-24-20-28-36-44-56-124(132)136-120-87-79-116(80-88-120)112-71-63-108(104-128)64-72-112/h57-88H,17-56,89-100H2,1-16H3.
What are the key properties of [4-(4-cyanophenyl)phenyl] 11-[[dimethyl-[3-[tris[3-[[[11-[4-(4-cyanophenyl)phenoxy]-11-oxoundecyl]-dimethylsilyl]oxy-dimethylsilyl]propyl]silyl]propyl]silyl]oxy-dimethylsilyl]undecanoate?
[4-(4-cyanophenyl)phenyl] 11-[[dimethyl-[3-[tris[3-[[[11-[4-(4-cyanophenyl)phenoxy]-11-oxoundecyl]-dimethylsilyl]oxy-dimethylsilyl]propyl]silyl]propyl]silyl]oxy-dimethylsilyl]undecanoate has a molecular weight of 2175.63 g/mol, XLogP of 37.32, 76 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 11-[[dimethyl-[3-[tris[3-[[[11-[4-(4-cyanophenyl)phenoxy]-11-oxoundecyl]-dimethylsilyl]oxy-dimethylsilyl]propyl]silyl]propyl]silyl]oxy-dimethylsilyl]undecanoate is sourced from PubChem (CID 101258067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).