[dimethyl-[11-[5-(4-octoxyphenyl)pyrimidin-2-yl]oxyundecyl]silyl]methyl-dimethyl-(trimethylsilylmethyl)silane

C38H70N2O2Si3 — CID 102334408

IUPAC[dimethyl-[11-[5-(4-octoxyphenyl)pyrimidin-2-yl]oxyundecyl]silyl]methyl-dimethyl-(trimethylsilylmethyl)silane
SMILESCCCCCCCCOc1ccc(-c2cnc(OCCCCCCCCCCC[Si](C)(C)C[Si](C)(C)C[Si](C)(C)C)nc2)cc1
InChIInChI=1S/C38H70N2O2Si3/c1-9-10-11-12-18-21-28-41-37-26-24-35(25-27-37)36-31-39-38(40-32-36)42-29-22-19-16-14-13-15-17-20-23-30-44(5,6)34-45(7,8)33-43(2,3)4/h24-27,31-32H,9-23,28-30,33-34H2,1-8H3
InChIKeyOTXPWVDKMOILIL-UHFFFAOYSA-N
MW671.25 g/mol
LogP12.61
Rot. Bonds26

About [dimethyl-[11-[5-(4-octoxyphenyl)pyrimidin-2-yl]oxyundecyl]silyl]methyl-dimethyl-(trimethylsilylmethyl)silane

[dimethyl-[11-[5-(4-octoxyphenyl)pyrimidin-2-yl]oxyundecyl]silyl]methyl-dimethyl-(trimethylsilylmethyl)silane (PubChem CID 102334408) has the molecular formula C38H70N2O2Si3 and a molecular weight of 671.25 g/mol. Its IUPAC name is [dimethyl-[11-[5-(4-octoxyphenyl)pyrimidin-2-yl]oxyundecyl]silyl]methyl-dimethyl-(trimethylsilylmethyl)silane.

Molecular Properties

Compound Name[dimethyl-[11-[5-(4-octoxyphenyl)pyrimidin-2-yl]oxyundecyl]silyl]methyl-dimethyl-(trimethylsilylmethyl)silane
PubChem CID102334408
Molecular FormulaC38H70N2O2Si3
Molecular Weight671.25 g/mol
Exact Mass670.47
IUPAC Name[dimethyl-[11-[5-(4-octoxyphenyl)pyrimidin-2-yl]oxyundecyl]silyl]methyl-dimethyl-(trimethylsilylmethyl)silane
SMILESCCCCCCCCOc1ccc(-c2cnc(OCCCCCCCCCCC[Si](C)(C)C[Si](C)(C)C[Si](C)(C)C)nc2)cc1
InChIInChI=1S/C38H70N2O2Si3/c1-9-10-11-12-18-21-28-41-37-26-24-35(25-27-37)36-31-39-38(40-32-36)42-29-22-19-16-14-13-15-17-20-23-30-44(5,6)34-45(7,8)33-43(2,3)4/h24-27,31-32H,9-23,28-30,33-34H2,1-8H3
InChIKeyOTXPWVDKMOILIL-UHFFFAOYSA-N
XLogP12.61
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.25
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[dimethyl(trimethylsilylmethyl)silyl]methyl-[11-[5-(4-hexoxyphenyl)pyrimidin-2-yl]oxyundecyl]-dimethylsilane
CID 102334406
ethyl-dimethyl-[6-[4-(2-octoxypyrimidin-5-yl)phenoxy]hexyl]silane
CID 18964605
11-[4-[2-[(2R,3S)-2,3-difluorohexoxy]pyrimidin-5-yl]phenoxy]undecyl-[[dimethyl(trimethylsilylmethyl)silyl]methyl]-dimethylsilane
CID 122231220
dimethyl-[8-[4-(5-octylpyrimidin-2-yl)phenoxy]octyl]-(trimethylsilylmethyl)silane
CID 22677041
5-[4-(7-methyloctoxy)phenyl]-2-nonoxypyrimidine
CID 67864487
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
5-(4-decoxyphenyl)-2-[(5R)-5-fluoroheptoxy]pyrimidine
CID 101074691
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-octoxypyrimidine
CID 18658272
5-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-2-nonoxypyrimidine
CID 22913395
[4-(2-octoxypyrimidin-5-yl)phenyl] trifluoromethanesulfonate
CID 23238465

Frequently Asked Questions

What is the IUPAC name of [dimethyl-[11-[5-(4-octoxyphenyl)pyrimidin-2-yl]oxyundecyl]silyl]methyl-dimethyl-(trimethylsilylmethyl)silane?
The IUPAC name of [dimethyl-[11-[5-(4-octoxyphenyl)pyrimidin-2-yl]oxyundecyl]silyl]methyl-dimethyl-(trimethylsilylmethyl)silane (CID 102334408) is [dimethyl-[11-[5-(4-octoxyphenyl)pyrimidin-2-yl]oxyundecyl]silyl]methyl-dimethyl-(trimethylsilylmethyl)silane.
What is the SMILES notation for [dimethyl-[11-[5-(4-octoxyphenyl)pyrimidin-2-yl]oxyundecyl]silyl]methyl-dimethyl-(trimethylsilylmethyl)silane?
The canonical SMILES for [dimethyl-[11-[5-(4-octoxyphenyl)pyrimidin-2-yl]oxyundecyl]silyl]methyl-dimethyl-(trimethylsilylmethyl)silane is CCCCCCCCOc1ccc(-c2cnc(OCCCCCCCCCCC[Si](C)(C)C[Si](C)(C)C[Si](C)(C)C)nc2)cc1.
What is the InChIKey of [dimethyl-[11-[5-(4-octoxyphenyl)pyrimidin-2-yl]oxyundecyl]silyl]methyl-dimethyl-(trimethylsilylmethyl)silane?
The InChIKey is OTXPWVDKMOILIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H70N2O2Si3/c1-9-10-11-12-18-21-28-41-37-26-24-35(25-27-37)36-31-39-38(40-32-36)42-29-22-19-16-14-13-15-17-20-23-30-44(5,6)34-45(7,8)33-43(2,3)4/h24-27,31-32H,9-23,28-30,33-34H2,1-8H3.
What are the key properties of [dimethyl-[11-[5-(4-octoxyphenyl)pyrimidin-2-yl]oxyundecyl]silyl]methyl-dimethyl-(trimethylsilylmethyl)silane?
[dimethyl-[11-[5-(4-octoxyphenyl)pyrimidin-2-yl]oxyundecyl]silyl]methyl-dimethyl-(trimethylsilylmethyl)silane has a molecular weight of 671.25 g/mol, XLogP of 12.61, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl-[11-[5-(4-octoxyphenyl)pyrimidin-2-yl]oxyundecyl]silyl]methyl-dimethyl-(trimethylsilylmethyl)silane is sourced from PubChem (CID 102334408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).