trimethyl-[6-[5-(2-octoxypyrimidin-5-yl)-2-[4-(2-octoxypyrimidin-5-yl)-2-(6-trimethylsilylhexyl)phenoxy]phenyl]hexyl]silane

C54H86N4O3Si2 — CID 67827070

IUPACtrimethyl-[6-[5-(2-octoxypyrimidin-5-yl)-2-[4-(2-octoxypyrimidin-5-yl)-2-(6-trimethylsilylhexyl)phenoxy]phenyl]hexyl]silane
SMILESCCCCCCCCOc1ncc(-c2ccc(Oc3ccc(-c4cnc(OCCCCCCCC)nc4)cc3CCCCCC[Si](C)(C)C)c(CCCCCC[Si](C)(C)C)c2)cn1
InChIInChI=1S/C54H86N4O3Si2/c1-9-11-13-15-19-25-35-59-53-55-41-49(42-56-53)45-31-33-51(47(39-45)29-23-17-21-27-37-62(3,4)5)61-52-34-32-46(40-48(52)30-24-18-22-28-38-63(6,7)8)50-43-57-54(58-44-50)60-36-26-20-16-14-12-10-2/h31-34,39-44H,9-30,35-38H2,1-8H3
InChIKeyZTRSZHJJHXRSLM-UHFFFAOYSA-N
MW895.48 g/mol
LogP16.75
Rot. Bonds34

About trimethyl-[6-[5-(2-octoxypyrimidin-5-yl)-2-[4-(2-octoxypyrimidin-5-yl)-2-(6-trimethylsilylhexyl)phenoxy]phenyl]hexyl]silane

trimethyl-[6-[5-(2-octoxypyrimidin-5-yl)-2-[4-(2-octoxypyrimidin-5-yl)-2-(6-trimethylsilylhexyl)phenoxy]phenyl]hexyl]silane (PubChem CID 67827070) has the molecular formula C54H86N4O3Si2 and a molecular weight of 895.48 g/mol. Its IUPAC name is trimethyl-[6-[5-(2-octoxypyrimidin-5-yl)-2-[4-(2-octoxypyrimidin-5-yl)-2-(6-trimethylsilylhexyl)phenoxy]phenyl]hexyl]silane.

Molecular Properties

Compound Nametrimethyl-[6-[5-(2-octoxypyrimidin-5-yl)-2-[4-(2-octoxypyrimidin-5-yl)-2-(6-trimethylsilylhexyl)phenoxy]phenyl]hexyl]silane
PubChem CID67827070
Molecular FormulaC54H86N4O3Si2
Molecular Weight895.48 g/mol
Exact Mass894.62
IUPAC Nametrimethyl-[6-[5-(2-octoxypyrimidin-5-yl)-2-[4-(2-octoxypyrimidin-5-yl)-2-(6-trimethylsilylhexyl)phenoxy]phenyl]hexyl]silane
SMILESCCCCCCCCOc1ncc(-c2ccc(Oc3ccc(-c4cnc(OCCCCCCCC)nc4)cc3CCCCCC[Si](C)(C)C)c(CCCCCC[Si](C)(C)C)c2)cn1
InChIInChI=1S/C54H86N4O3Si2/c1-9-11-13-15-19-25-35-59-53-55-41-49(42-56-53)45-31-33-51(47(39-45)29-23-17-21-27-37-62(3,4)5)61-52-34-32-46(40-48(52)30-24-18-22-28-38-63(6,7)8)50-43-57-54(58-44-50)60-36-26-20-16-14-12-10-2/h31-34,39-44H,9-30,35-38H2,1-8H3
InChIKeyZTRSZHJJHXRSLM-UHFFFAOYSA-N
XLogP16.75
TPSA79.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.48
LogP ≤ 516.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze trimethyl-[6-[5-(2-octoxypyrimidin-5-yl)-2-[4-(2-octoxypyrimidin-5-yl)-2-(6-trimethylsilylhexyl)phenoxy]phenyl]hexyl]silane with MolForge

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Related Compounds

butyl-[4-[2-[2-[4-[butyl(dimethyl)silyl]butyl]-4-(2-octylpyrimidin-5-yl)phenoxy]-5-(2-octylpyrimidin-5-yl)phenyl]butyl]-dimethylsilane
CID 67827040
trimethyl-[6-[5-(5-octyl-2-pyridinyl)-2-[4-(5-octyl-2-pyridinyl)-2-(6-trimethylsilylhexyl)phenoxy]phenyl]hexyl]silane
CID 67827662
ethyl-dimethyl-[6-[4-(2-octoxypyrimidin-5-yl)phenoxy]hexyl]silane
CID 18964605
[dimethyl(trimethylsilylmethyl)silyl]methyl-[11-[5-(4-hexoxyphenyl)pyrimidin-2-yl]oxyundecyl]-dimethylsilane
CID 102334406
[dimethyl-[11-[5-(4-octoxyphenyl)pyrimidin-2-yl]oxyundecyl]silyl]methyl-dimethyl-(trimethylsilylmethyl)silane
CID 102334408
5-heptyl-2-hexoxypyrimidine
CID 102401723
2-hexoxy-5-hexylpyrimidine
CID 67907771
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397
3-[4-[4-[4-(3-hydroxypropoxy)-3-pentylphenyl]phenyl]phenoxy]propan-1-ol
CID 174566035
5-[4-(7-methyloctoxy)phenyl]-2-nonoxypyrimidine
CID 67864487
4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene
CID 11409401
5-(3-fluoro-4-heptylphenyl)-2-heptylpyrimidine
CID 19008446

Frequently Asked Questions

What is the IUPAC name of trimethyl-[6-[5-(2-octoxypyrimidin-5-yl)-2-[4-(2-octoxypyrimidin-5-yl)-2-(6-trimethylsilylhexyl)phenoxy]phenyl]hexyl]silane?
The IUPAC name of trimethyl-[6-[5-(2-octoxypyrimidin-5-yl)-2-[4-(2-octoxypyrimidin-5-yl)-2-(6-trimethylsilylhexyl)phenoxy]phenyl]hexyl]silane (CID 67827070) is trimethyl-[6-[5-(2-octoxypyrimidin-5-yl)-2-[4-(2-octoxypyrimidin-5-yl)-2-(6-trimethylsilylhexyl)phenoxy]phenyl]hexyl]silane.
What is the SMILES notation for trimethyl-[6-[5-(2-octoxypyrimidin-5-yl)-2-[4-(2-octoxypyrimidin-5-yl)-2-(6-trimethylsilylhexyl)phenoxy]phenyl]hexyl]silane?
The canonical SMILES for trimethyl-[6-[5-(2-octoxypyrimidin-5-yl)-2-[4-(2-octoxypyrimidin-5-yl)-2-(6-trimethylsilylhexyl)phenoxy]phenyl]hexyl]silane is CCCCCCCCOc1ncc(-c2ccc(Oc3ccc(-c4cnc(OCCCCCCCC)nc4)cc3CCCCCC[Si](C)(C)C)c(CCCCCC[Si](C)(C)C)c2)cn1.
What is the InChIKey of trimethyl-[6-[5-(2-octoxypyrimidin-5-yl)-2-[4-(2-octoxypyrimidin-5-yl)-2-(6-trimethylsilylhexyl)phenoxy]phenyl]hexyl]silane?
The InChIKey is ZTRSZHJJHXRSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H86N4O3Si2/c1-9-11-13-15-19-25-35-59-53-55-41-49(42-56-53)45-31-33-51(47(39-45)29-23-17-21-27-37-62(3,4)5)61-52-34-32-46(40-48(52)30-24-18-22-28-38-63(6,7)8)50-43-57-54(58-44-50)60-36-26-20-16-14-12-10-2/h31-34,39-44H,9-30,35-38H2,1-8H3.
What are the key properties of trimethyl-[6-[5-(2-octoxypyrimidin-5-yl)-2-[4-(2-octoxypyrimidin-5-yl)-2-(6-trimethylsilylhexyl)phenoxy]phenyl]hexyl]silane?
trimethyl-[6-[5-(2-octoxypyrimidin-5-yl)-2-[4-(2-octoxypyrimidin-5-yl)-2-(6-trimethylsilylhexyl)phenoxy]phenyl]hexyl]silane has a molecular weight of 895.48 g/mol, XLogP of 16.75, 34 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[6-[5-(2-octoxypyrimidin-5-yl)-2-[4-(2-octoxypyrimidin-5-yl)-2-(6-trimethylsilylhexyl)phenoxy]phenyl]hexyl]silane is sourced from PubChem (CID 67827070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).