1,3,5,7,9,11,13,15-octakis(2-methylpentan-2-yl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane

C48H104O12Si8 — CID 139111892

IUPAC1,3,5,7,9,11,13,15-octakis(2-methylpentan-2-yl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane
SMILESCCCC(C)(C)[Si]12O[Si]3(C(C)(C)CCC)O[Si]4(C(C)(C)CCC)O[Si](C(C)(C)CCC)(O1)O[Si]1(C(C)(C)CCC)O[Si](C(C)(C)CCC)(O2)O[Si](C(C)(C)CCC)(O3)O[Si](C(C)(C)CCC)(O4)O1
InChIInChI=1S/C48H104O12Si8/c1-25-33-41(9,10)61-49-62(42(11,12)34-26-2)52-65(45(17,18)37-29-5)54-63(50-61,43(13,14)35-27-3)56-67(47(21,22)39-31-7)57-64(51-61,44(15,16)36-28-4)55-66(53-62,46(19,20)38-30-6)59-68(58-65,60-67)48(23,24)40-32-8/h25-40H2,1-24H3
InChIKeyCGVATWYTIMAMDL-UHFFFAOYSA-N
MW1098.04 g/mol
LogP16.41
Rot. Bonds24

About 1,3,5,7,9,11,13,15-octakis(2-methylpentan-2-yl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane

1,3,5,7,9,11,13,15-octakis(2-methylpentan-2-yl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane (PubChem CID 139111892) has the molecular formula C48H104O12Si8 and a molecular weight of 1098.04 g/mol. Its IUPAC name is 1,3,5,7,9,11,13,15-octakis(2-methylpentan-2-yl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane.

Molecular Properties

Compound Name1,3,5,7,9,11,13,15-octakis(2-methylpentan-2-yl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane
PubChem CID139111892
Molecular FormulaC48H104O12Si8
Molecular Weight1098.04 g/mol
Exact Mass1096.57
IUPAC Name1,3,5,7,9,11,13,15-octakis(2-methylpentan-2-yl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane
SMILESCCCC(C)(C)[Si]12O[Si]3(C(C)(C)CCC)O[Si]4(C(C)(C)CCC)O[Si](C(C)(C)CCC)(O1)O[Si]1(C(C)(C)CCC)O[Si](C(C)(C)CCC)(O2)O[Si](C(C)(C)CCC)(O3)O[Si](C(C)(C)CCC)(O4)O1
InChIInChI=1S/C48H104O12Si8/c1-25-33-41(9,10)61-49-62(42(11,12)34-26-2)52-65(45(17,18)37-29-5)54-63(50-61,43(13,14)35-27-3)56-67(47(21,22)39-31-7)57-64(51-61,44(15,16)36-28-4)55-66(53-62,46(19,20)38-30-6)59-68(58-65,60-67)48(23,24)40-32-8/h25-40H2,1-24H3
InChIKeyCGVATWYTIMAMDL-UHFFFAOYSA-N
XLogP16.41
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.04
LogP ≤ 516.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1,3,5,7,9,11,13,15-octakis(2-methylpentan-2-yl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3,5,7,9,11,13,15-octakis(2-methylpentan-2-yl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane?
The IUPAC name of 1,3,5,7,9,11,13,15-octakis(2-methylpentan-2-yl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane (CID 139111892) is 1,3,5,7,9,11,13,15-octakis(2-methylpentan-2-yl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane.
What is the SMILES notation for 1,3,5,7,9,11,13,15-octakis(2-methylpentan-2-yl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane?
The canonical SMILES for 1,3,5,7,9,11,13,15-octakis(2-methylpentan-2-yl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane is CCCC(C)(C)[Si]12O[Si]3(C(C)(C)CCC)O[Si]4(C(C)(C)CCC)O[Si](C(C)(C)CCC)(O1)O[Si]1(C(C)(C)CCC)O[Si](C(C)(C)CCC)(O2)O[Si](C(C)(C)CCC)(O3)O[Si](C(C)(C)CCC)(O4)O1.
What is the InChIKey of 1,3,5,7,9,11,13,15-octakis(2-methylpentan-2-yl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane?
The InChIKey is CGVATWYTIMAMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H104O12Si8/c1-25-33-41(9,10)61-49-62(42(11,12)34-26-2)52-65(45(17,18)37-29-5)54-63(50-61,43(13,14)35-27-3)56-67(47(21,22)39-31-7)57-64(51-61,44(15,16)36-28-4)55-66(53-62,46(19,20)38-30-6)59-68(58-65,60-67)48(23,24)40-32-8/h25-40H2,1-24H3.
What are the key properties of 1,3,5,7,9,11,13,15-octakis(2-methylpentan-2-yl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane?
1,3,5,7,9,11,13,15-octakis(2-methylpentan-2-yl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane has a molecular weight of 1098.04 g/mol, XLogP of 16.41, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5,7,9,11,13,15-octakis(2-methylpentan-2-yl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane is sourced from PubChem (CID 139111892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).