4-[4-[5-[[5-[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]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile

C113H168N4O12Si8 — CID 101264340

IUPAC4-[4-[5-[[5-[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]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile
SMILESC[Si](C)(CCCCCOCC(COCCCCC[Si](C)(C)O[Si](C)(C)CCCCCOc1ccc(-c2ccc(C#N)cc2)cc1)(COCCCCC[Si](C)(C)O[Si](C)(C)CCCCCOc1ccc(-c2ccc(C#N)cc2)cc1)COCCCCC[Si](C)(C)O[Si](C)(C)CCCCCOc1ccc(-c2ccc(C#N)cc2)cc1)O[Si](C)(C)CCCCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C113H168N4O12Si8/c1-130(2,126-134(9,10)85-37-21-29-77-122-109-65-57-105(58-66-109)101-49-41-97(89-114)42-50-101)81-33-17-25-73-118-93-113(94-119-74-26-18-34-82-131(3,4)127-135(11,12)86-38-22-30-78-123-110-67-59-106(60-68-110)102-51-43-98(90-115)44-52-102,95-120-75-27-19-35-83-132(5,6)128-136(13,14)87-39-23-31-79-124-111-69-61-107(62-70-111)103-53-45-99(91-116)46-54-103)96-121-76-28-20-36-84-133(7,8)129-137(15,16)88-40-24-32-80-125-112-71-63-108(64-72-112)104-55-47-100(92-117)48-56-104/h41-72H,17-40,73-88,93-96H2,1-16H3
InChIKeyUXZZPOPCGHIMRS-UHFFFAOYSA-N
MW1999.29 g/mol
LogP31.58
Rot. Bonds72

About 4-[4-[5-[[5-[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]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile

4-[4-[5-[[5-[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]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile (PubChem CID 101264340) has the molecular formula C113H168N4O12Si8 and a molecular weight of 1999.29 g/mol. Its IUPAC name is 4-[4-[5-[[5-[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]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[5-[[5-[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]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile
PubChem CID101264340
Molecular FormulaC113H168N4O12Si8
Molecular Weight1999.29 g/mol
Exact Mass1997.08
IUPAC Name4-[4-[5-[[5-[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]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile
SMILESC[Si](C)(CCCCCOCC(COCCCCC[Si](C)(C)O[Si](C)(C)CCCCCOc1ccc(-c2ccc(C#N)cc2)cc1)(COCCCCC[Si](C)(C)O[Si](C)(C)CCCCCOc1ccc(-c2ccc(C#N)cc2)cc1)COCCCCC[Si](C)(C)O[Si](C)(C)CCCCCOc1ccc(-c2ccc(C#N)cc2)cc1)O[Si](C)(C)CCCCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C113H168N4O12Si8/c1-130(2,126-134(9,10)85-37-21-29-77-122-109-65-57-105(58-66-109)101-49-41-97(89-114)42-50-101)81-33-17-25-73-118-93-113(94-119-74-26-18-34-82-131(3,4)127-135(11,12)86-38-22-30-78-123-110-67-59-106(60-68-110)102-51-43-98(90-115)44-52-102,95-120-75-27-19-35-83-132(5,6)128-136(13,14)87-39-23-31-79-124-111-69-61-107(62-70-111)103-53-45-99(91-116)46-54-103)96-121-76-28-20-36-84-133(7,8)129-137(15,16)88-40-24-32-80-125-112-71-63-108(64-72-112)104-55-47-100(92-117)48-56-104/h41-72H,17-40,73-88,93-96H2,1-16H3
InChIKeyUXZZPOPCGHIMRS-UHFFFAOYSA-N
XLogP31.58
TPSA205.92 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds72
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001999.29
LogP ≤ 531.58
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'}

Analyze 4-[4-[5-[[5-[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]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile with MolForge

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Related Compounds

4-[4-[5-[[but-3-enyl(dimethyl)silyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile
CID 101341578
4-[4-[10-[dimethyl(trimethylsilyl)silyl]decoxy]phenyl]benzonitrile
CID 102198253
4-[4-[[[hexyl(dimethyl)silyl]oxy-dimethylsilyl]methoxy]phenyl]benzonitrile
CID 139630778
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
[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
[4-(4-cyanophenyl)phenyl] 4-[5-[[dimethyl(3-prop-2-enoyloxypropyl)silyl]oxy-dimethylsilyl]pentoxy]benzoate
CID 100958797
[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
4-[4-(4-prop-2-enoxybutoxy)phenyl]benzonitrile
CID 69083579
4-[4-(11-bromoundecoxy)phenyl]benzonitrile
CID 19768950
4-[4-[[[dimethyl(pentyl)silyl]oxy-dimethylsilyl]methyl]phenyl]benzonitrile
CID 139630608
4-[4-[[[[hexyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]phenyl]benzonitrile
CID 139630672
4-[4-[7-[2-[7-[4-[4-[7-[2-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenoxy]heptoxy]phenyl]benzonitrile
CID 102084171

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[[5-[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]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[5-[[5-[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]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile (CID 101264340) is 4-[4-[5-[[5-[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]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[5-[[5-[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]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[5-[[5-[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]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile is C[Si](C)(CCCCCOCC(COCCCCC[Si](C)(C)O[Si](C)(C)CCCCCOc1ccc(-c2ccc(C#N)cc2)cc1)(COCCCCC[Si](C)(C)O[Si](C)(C)CCCCCOc1ccc(-c2ccc(C#N)cc2)cc1)COCCCCC[Si](C)(C)O[Si](C)(C)CCCCCOc1ccc(-c2ccc(C#N)cc2)cc1)O[Si](C)(C)CCCCCOc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[4-[5-[[5-[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]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile?
The InChIKey is UXZZPOPCGHIMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C113H168N4O12Si8/c1-130(2,126-134(9,10)85-37-21-29-77-122-109-65-57-105(58-66-109)101-49-41-97(89-114)42-50-101)81-33-17-25-73-118-93-113(94-119-74-26-18-34-82-131(3,4)127-135(11,12)86-38-22-30-78-123-110-67-59-106(60-68-110)102-51-43-98(90-115)44-52-102,95-120-75-27-19-35-83-132(5,6)128-136(13,14)87-39-23-31-79-124-111-69-61-107(62-70-111)103-53-45-99(91-116)46-54-103)96-121-76-28-20-36-84-133(7,8)129-137(15,16)88-40-24-32-80-125-112-71-63-108(64-72-112)104-55-47-100(92-117)48-56-104/h41-72H,17-40,73-88,93-96H2,1-16H3.
What are the key properties of 4-[4-[5-[[5-[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]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile?
4-[4-[5-[[5-[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]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile has a molecular weight of 1999.29 g/mol, XLogP of 31.58, 72 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[[5-[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]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile is sourced from PubChem (CID 101264340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).