diethyl-[2-[2,4,6,8,9,11,13-heptakis(2-diethylphosphanylethyl)-3,5,7,10,12,14,15,16-octaoxa-1,2,4,6,8,9,11,13-octasilapentacyclo[7.5.1.12,8.04,13.06,11]hexadecan-1-yl]ethyl]phosphane

C48H112O8P8Si8 — CID 134976934

IUPACdiethyl-[2-[2,4,6,8,9,11,13-heptakis(2-diethylphosphanylethyl)-3,5,7,10,12,14,15,16-octaoxa-1,2,4,6,8,9,11,13-octasilapentacyclo[7.5.1.12,8.04,13.06,11]hexadecan-1-yl]ethyl]phosphane
SMILESCCP(CC)CC[Si]12O[Si]3(CCP(CC)CC)O[Si]4(CCP(CC)CC)O[Si](CCP(CC)CC)(O1)[Si]1(CCP(CC)CC)O[Si]2(CCP(CC)CC)O[Si]3(CCP(CC)CC)O[Si]4(CCP(CC)CC)O1
InChIInChI=1S/C48H112O8P8Si8/c1-17-57(18-2)33-41-65-49-67(43-35-59(21-5)22-6)53-71(47-39-63(29-13)30-14)54-68(50-65,44-36-60(23-7)24-8)70(46-38-62(27-11)28-12)52-66(65,42-34-58(19-3)20-4)51-69(67,45-37-61(25-9)26-10)55-72(71,56-70)48-40-64(31-15)32-16/h17-48H2,1-16H3
InChIKeyKPDPCKDBMNNQAF-UHFFFAOYSA-N
MW1289.90 g/mol
LogP16.21
Rot. Bonds40

About diethyl-[2-[2,4,6,8,9,11,13-heptakis(2-diethylphosphanylethyl)-3,5,7,10,12,14,15,16-octaoxa-1,2,4,6,8,9,11,13-octasilapentacyclo[7.5.1.12,8.04,13.06,11]hexadecan-1-yl]ethyl]phosphane

diethyl-[2-[2,4,6,8,9,11,13-heptakis(2-diethylphosphanylethyl)-3,5,7,10,12,14,15,16-octaoxa-1,2,4,6,8,9,11,13-octasilapentacyclo[7.5.1.12,8.04,13.06,11]hexadecan-1-yl]ethyl]phosphane (PubChem CID 134976934) has the molecular formula C48H112O8P8Si8 and a molecular weight of 1289.90 g/mol. Its IUPAC name is diethyl-[2-[2,4,6,8,9,11,13-heptakis(2-diethylphosphanylethyl)-3,5,7,10,12,14,15,16-octaoxa-1,2,4,6,8,9,11,13-octasilapentacyclo[7.5.1.12,8.04,13.06,11]hexadecan-1-yl]ethyl]phosphane.

Molecular Properties

Compound Namediethyl-[2-[2,4,6,8,9,11,13-heptakis(2-diethylphosphanylethyl)-3,5,7,10,12,14,15,16-octaoxa-1,2,4,6,8,9,11,13-octasilapentacyclo[7.5.1.12,8.04,13.06,11]hexadecan-1-yl]ethyl]phosphane
PubChem CID134976934
Molecular FormulaC48H112O8P8Si8
Molecular Weight1289.90 g/mol
Exact Mass1288.44
IUPAC Namediethyl-[2-[2,4,6,8,9,11,13-heptakis(2-diethylphosphanylethyl)-3,5,7,10,12,14,15,16-octaoxa-1,2,4,6,8,9,11,13-octasilapentacyclo[7.5.1.12,8.04,13.06,11]hexadecan-1-yl]ethyl]phosphane
SMILESCCP(CC)CC[Si]12O[Si]3(CCP(CC)CC)O[Si]4(CCP(CC)CC)O[Si](CCP(CC)CC)(O1)[Si]1(CCP(CC)CC)O[Si]2(CCP(CC)CC)O[Si]3(CCP(CC)CC)O[Si]4(CCP(CC)CC)O1
InChIInChI=1S/C48H112O8P8Si8/c1-17-57(18-2)33-41-65-49-67(43-35-59(21-5)22-6)53-71(47-39-63(29-13)30-14)54-68(50-65,44-36-60(23-7)24-8)70(46-38-62(27-11)28-12)52-66(65,42-34-58(19-3)20-4)51-69(67,45-37-61(25-9)26-10)55-72(71,56-70)48-40-64(31-15)32-16/h17-48H2,1-16H3
InChIKeyKPDPCKDBMNNQAF-UHFFFAOYSA-N
XLogP16.21
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001289.90
LogP ≤ 516.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze diethyl-[2-[2,4,6,8,9,11,13-heptakis(2-diethylphosphanylethyl)-3,5,7,10,12,14,15,16-octaoxa-1,2,4,6,8,9,11,13-octasilapentacyclo[7.5.1.12,8.04,13.06,11]hexadecan-1-yl]ethyl]phosphane with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[2,4,6,8,9,11,13-heptakis(2-diethylphosphanylethyl)-3,5,7,10,12,14,15,16-octaoxa-1,2,4,6,8,9,11,13-octasilapentacyclo[7.5.1.12,8.04,13.06,11]hexadecan-1-yl]ethyl]phosphane?
The IUPAC name of diethyl-[2-[2,4,6,8,9,11,13-heptakis(2-diethylphosphanylethyl)-3,5,7,10,12,14,15,16-octaoxa-1,2,4,6,8,9,11,13-octasilapentacyclo[7.5.1.12,8.04,13.06,11]hexadecan-1-yl]ethyl]phosphane (CID 134976934) is diethyl-[2-[2,4,6,8,9,11,13-heptakis(2-diethylphosphanylethyl)-3,5,7,10,12,14,15,16-octaoxa-1,2,4,6,8,9,11,13-octasilapentacyclo[7.5.1.12,8.04,13.06,11]hexadecan-1-yl]ethyl]phosphane.
What is the SMILES notation for diethyl-[2-[2,4,6,8,9,11,13-heptakis(2-diethylphosphanylethyl)-3,5,7,10,12,14,15,16-octaoxa-1,2,4,6,8,9,11,13-octasilapentacyclo[7.5.1.12,8.04,13.06,11]hexadecan-1-yl]ethyl]phosphane?
The canonical SMILES for diethyl-[2-[2,4,6,8,9,11,13-heptakis(2-diethylphosphanylethyl)-3,5,7,10,12,14,15,16-octaoxa-1,2,4,6,8,9,11,13-octasilapentacyclo[7.5.1.12,8.04,13.06,11]hexadecan-1-yl]ethyl]phosphane is CCP(CC)CC[Si]12O[Si]3(CCP(CC)CC)O[Si]4(CCP(CC)CC)O[Si](CCP(CC)CC)(O1)[Si]1(CCP(CC)CC)O[Si]2(CCP(CC)CC)O[Si]3(CCP(CC)CC)O[Si]4(CCP(CC)CC)O1.
What is the InChIKey of diethyl-[2-[2,4,6,8,9,11,13-heptakis(2-diethylphosphanylethyl)-3,5,7,10,12,14,15,16-octaoxa-1,2,4,6,8,9,11,13-octasilapentacyclo[7.5.1.12,8.04,13.06,11]hexadecan-1-yl]ethyl]phosphane?
The InChIKey is KPDPCKDBMNNQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H112O8P8Si8/c1-17-57(18-2)33-41-65-49-67(43-35-59(21-5)22-6)53-71(47-39-63(29-13)30-14)54-68(50-65,44-36-60(23-7)24-8)70(46-38-62(27-11)28-12)52-66(65,42-34-58(19-3)20-4)51-69(67,45-37-61(25-9)26-10)55-72(71,56-70)48-40-64(31-15)32-16/h17-48H2,1-16H3.
What are the key properties of diethyl-[2-[2,4,6,8,9,11,13-heptakis(2-diethylphosphanylethyl)-3,5,7,10,12,14,15,16-octaoxa-1,2,4,6,8,9,11,13-octasilapentacyclo[7.5.1.12,8.04,13.06,11]hexadecan-1-yl]ethyl]phosphane?
diethyl-[2-[2,4,6,8,9,11,13-heptakis(2-diethylphosphanylethyl)-3,5,7,10,12,14,15,16-octaoxa-1,2,4,6,8,9,11,13-octasilapentacyclo[7.5.1.12,8.04,13.06,11]hexadecan-1-yl]ethyl]phosphane has a molecular weight of 1289.90 g/mol, XLogP of 16.21, 40 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[2,4,6,8,9,11,13-heptakis(2-diethylphosphanylethyl)-3,5,7,10,12,14,15,16-octaoxa-1,2,4,6,8,9,11,13-octasilapentacyclo[7.5.1.12,8.04,13.06,11]hexadecan-1-yl]ethyl]phosphane is sourced from PubChem (CID 134976934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).