butyl-[4-[2-[2-[4-[butyl(dimethyl)silyl]butyl]-4-(2-octylpyrimidin-5-yl)phenoxy]-5-(2-octylpyrimidin-5-yl)phenyl]butyl]-dimethylsilane

C56H90N4OSi2 — CID 67827040

IUPACbutyl-[4-[2-[2-[4-[butyl(dimethyl)silyl]butyl]-4-(2-octylpyrimidin-5-yl)phenoxy]-5-(2-octylpyrimidin-5-yl)phenyl]butyl]-dimethylsilane
SMILESCCCCCCCCc1ncc(-c2ccc(Oc3ccc(-c4cnc(CCCCCCCC)nc4)cc3CCCC[Si](C)(C)CCCC)c(CCCC[Si](C)(C)CCCC)c2)cn1
InChIInChI=1S/C56H90N4OSi2/c1-9-13-17-19-21-23-31-55-57-43-51(44-58-55)47-33-35-53(49(41-47)29-25-27-39-62(5,6)37-15-11-3)61-54-36-34-48(42-50(54)30-26-28-40-63(7,8)38-16-12-4)52-45-59-56(60-46-52)32-24-22-20-18-14-10-2/h33-36,41-46H,9-32,37-40H2,1-8H3
InChIKeyGHEWGXXNFSSGRS-UHFFFAOYSA-N
MW891.53 g/mol
LogP17.86
Rot. Bonds34

About butyl-[4-[2-[2-[4-[butyl(dimethyl)silyl]butyl]-4-(2-octylpyrimidin-5-yl)phenoxy]-5-(2-octylpyrimidin-5-yl)phenyl]butyl]-dimethylsilane

butyl-[4-[2-[2-[4-[butyl(dimethyl)silyl]butyl]-4-(2-octylpyrimidin-5-yl)phenoxy]-5-(2-octylpyrimidin-5-yl)phenyl]butyl]-dimethylsilane (PubChem CID 67827040) has the molecular formula C56H90N4OSi2 and a molecular weight of 891.53 g/mol. Its IUPAC name is butyl-[4-[2-[2-[4-[butyl(dimethyl)silyl]butyl]-4-(2-octylpyrimidin-5-yl)phenoxy]-5-(2-octylpyrimidin-5-yl)phenyl]butyl]-dimethylsilane.

Molecular Properties

Compound Namebutyl-[4-[2-[2-[4-[butyl(dimethyl)silyl]butyl]-4-(2-octylpyrimidin-5-yl)phenoxy]-5-(2-octylpyrimidin-5-yl)phenyl]butyl]-dimethylsilane
PubChem CID67827040
Molecular FormulaC56H90N4OSi2
Molecular Weight891.53 g/mol
Exact Mass890.67
IUPAC Namebutyl-[4-[2-[2-[4-[butyl(dimethyl)silyl]butyl]-4-(2-octylpyrimidin-5-yl)phenoxy]-5-(2-octylpyrimidin-5-yl)phenyl]butyl]-dimethylsilane
SMILESCCCCCCCCc1ncc(-c2ccc(Oc3ccc(-c4cnc(CCCCCCCC)nc4)cc3CCCC[Si](C)(C)CCCC)c(CCCC[Si](C)(C)CCCC)c2)cn1
InChIInChI=1S/C56H90N4OSi2/c1-9-13-17-19-21-23-31-55-57-43-51(44-58-55)47-33-35-53(49(41-47)29-25-27-39-62(5,6)37-15-11-3)61-54-36-34-48(42-50(54)30-26-28-40-63(7,8)38-16-12-4)52-45-59-56(60-46-52)32-24-22-20-18-14-10-2/h33-36,41-46H,9-32,37-40H2,1-8H3
InChIKeyGHEWGXXNFSSGRS-UHFFFAOYSA-N
XLogP17.86
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.53
LogP ≤ 517.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[6-[5-(2-octoxypyrimidin-5-yl)-2-[4-(2-octoxypyrimidin-5-yl)-2-(6-trimethylsilylhexyl)phenoxy]phenyl]hexyl]silane
CID 67827070
trimethyl-[6-[5-(5-octyl-2-pyridinyl)-2-[4-(5-octyl-2-pyridinyl)-2-(6-trimethylsilylhexyl)phenoxy]phenyl]hexyl]silane
CID 67827662
5-(3-fluoro-4-heptylphenyl)-2-heptylpyrimidine
CID 19008446
5-[3,5-bis[3-(4-methylphenyl)phenyl]phenyl]-2-octylpyrimidine
CID 59194506
[4-(2-decylpyrimidin-5-yl)-2-fluorophenyl] heptanoate
CID 15027168
2-heptyl-5-[4-(5-heptylpyrimidin-2-yl)phenyl]pyrimidine
CID 102295566
disodium;1-hexadecyl-2-(2-hexadecylphenoxy)benzene;hydride
CID 175018973
sodium;1-dodecyl-2-(2-dodecylphenoxy)benzene;hydride
CID 173150069
5-[4-[(4S)-4-methoxy-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-2-octylpyrimidine
CID 150546163
2,5-bis(3-chloro-4-pentylphenyl)pyrimidine
CID 19008089
5-(4-decoxyphenyl)-2-[5-(2-ethoxyethoxy)pentyl]pyrimidine
CID 139657337
5-(3-fluoro-4-heptylphenyl)pyrimidine-2-carbonitrile
CID 21270880

Frequently Asked Questions

What is the IUPAC name of butyl-[4-[2-[2-[4-[butyl(dimethyl)silyl]butyl]-4-(2-octylpyrimidin-5-yl)phenoxy]-5-(2-octylpyrimidin-5-yl)phenyl]butyl]-dimethylsilane?
The IUPAC name of 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) is butyl-[4-[2-[2-[4-[butyl(dimethyl)silyl]butyl]-4-(2-octylpyrimidin-5-yl)phenoxy]-5-(2-octylpyrimidin-5-yl)phenyl]butyl]-dimethylsilane.
What is the SMILES notation for butyl-[4-[2-[2-[4-[butyl(dimethyl)silyl]butyl]-4-(2-octylpyrimidin-5-yl)phenoxy]-5-(2-octylpyrimidin-5-yl)phenyl]butyl]-dimethylsilane?
The canonical SMILES for butyl-[4-[2-[2-[4-[butyl(dimethyl)silyl]butyl]-4-(2-octylpyrimidin-5-yl)phenoxy]-5-(2-octylpyrimidin-5-yl)phenyl]butyl]-dimethylsilane is CCCCCCCCc1ncc(-c2ccc(Oc3ccc(-c4cnc(CCCCCCCC)nc4)cc3CCCC[Si](C)(C)CCCC)c(CCCC[Si](C)(C)CCCC)c2)cn1.
What is the InChIKey of butyl-[4-[2-[2-[4-[butyl(dimethyl)silyl]butyl]-4-(2-octylpyrimidin-5-yl)phenoxy]-5-(2-octylpyrimidin-5-yl)phenyl]butyl]-dimethylsilane?
The InChIKey is GHEWGXXNFSSGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H90N4OSi2/c1-9-13-17-19-21-23-31-55-57-43-51(44-58-55)47-33-35-53(49(41-47)29-25-27-39-62(5,6)37-15-11-3)61-54-36-34-48(42-50(54)30-26-28-40-63(7,8)38-16-12-4)52-45-59-56(60-46-52)32-24-22-20-18-14-10-2/h33-36,41-46H,9-32,37-40H2,1-8H3.
What are the key properties of butyl-[4-[2-[2-[4-[butyl(dimethyl)silyl]butyl]-4-(2-octylpyrimidin-5-yl)phenoxy]-5-(2-octylpyrimidin-5-yl)phenyl]butyl]-dimethylsilane?
butyl-[4-[2-[2-[4-[butyl(dimethyl)silyl]butyl]-4-(2-octylpyrimidin-5-yl)phenoxy]-5-(2-octylpyrimidin-5-yl)phenyl]butyl]-dimethylsilane has a molecular weight of 891.53 g/mol, XLogP of 17.86, 34 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[4-[2-[2-[4-[butyl(dimethyl)silyl]butyl]-4-(2-octylpyrimidin-5-yl)phenoxy]-5-(2-octylpyrimidin-5-yl)phenyl]butyl]-dimethylsilane is sourced from PubChem (CID 67827040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).