1,3,5,7,9,11,13,15-octakis(2-methylhexan-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

C56H120O12Si8 — CID 139111893

IUPAC1,3,5,7,9,11,13,15-octakis(2-methylhexan-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
SMILESCCCCC(C)(C)[Si]12O[Si]3(C(C)(C)CCCC)O[Si]4(C(C)(C)CCCC)O[Si](C(C)(C)CCCC)(O1)O[Si]1(C(C)(C)CCCC)O[Si](C(C)(C)CCCC)(O2)O[Si](C(C)(C)CCCC)(O3)O[Si](C(C)(C)CCCC)(O4)O1
InChIInChI=1S/C56H120O12Si8/c1-25-33-41-49(9,10)69-57-70(50(11,12)42-34-26-2)60-73(53(17,18)45-37-29-5)62-71(58-69,51(13,14)43-35-27-3)64-75(55(21,22)47-39-31-7)65-72(59-69,52(15,16)44-36-28-4)63-74(61-70,54(19,20)46-38-30-6)67-76(66-73,68-75)56(23,24)48-40-32-8/h25-48H2,1-24H3
InChIKeyBZBIFGSIVDKAHS-UHFFFAOYSA-N
MW1210.25 g/mol
LogP19.53
Rot. Bonds32

About 1,3,5,7,9,11,13,15-octakis(2-methylhexan-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-methylhexan-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 139111893) has the molecular formula C56H120O12Si8 and a molecular weight of 1210.25 g/mol. Its IUPAC name is 1,3,5,7,9,11,13,15-octakis(2-methylhexan-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-methylhexan-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 CID139111893
Molecular FormulaC56H120O12Si8
Molecular Weight1210.25 g/mol
Exact Mass1208.69
IUPAC Name1,3,5,7,9,11,13,15-octakis(2-methylhexan-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
SMILESCCCCC(C)(C)[Si]12O[Si]3(C(C)(C)CCCC)O[Si]4(C(C)(C)CCCC)O[Si](C(C)(C)CCCC)(O1)O[Si]1(C(C)(C)CCCC)O[Si](C(C)(C)CCCC)(O2)O[Si](C(C)(C)CCCC)(O3)O[Si](C(C)(C)CCCC)(O4)O1
InChIInChI=1S/C56H120O12Si8/c1-25-33-41-49(9,10)69-57-70(50(11,12)42-34-26-2)60-73(53(17,18)45-37-29-5)62-71(58-69,51(13,14)43-35-27-3)64-75(55(21,22)47-39-31-7)65-72(59-69,52(15,16)44-36-28-4)63-74(61-70,54(19,20)46-38-30-6)67-76(66-73,68-75)56(23,24)48-40-32-8/h25-48H2,1-24H3
InChIKeyBZBIFGSIVDKAHS-UHFFFAOYSA-N
XLogP19.53
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001210.25
LogP ≤ 519.53
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-methylhexan-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-methylhexan-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-methylhexan-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 139111893) is 1,3,5,7,9,11,13,15-octakis(2-methylhexan-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-methylhexan-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-methylhexan-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 CCCCC(C)(C)[Si]12O[Si]3(C(C)(C)CCCC)O[Si]4(C(C)(C)CCCC)O[Si](C(C)(C)CCCC)(O1)O[Si]1(C(C)(C)CCCC)O[Si](C(C)(C)CCCC)(O2)O[Si](C(C)(C)CCCC)(O3)O[Si](C(C)(C)CCCC)(O4)O1.
What is the InChIKey of 1,3,5,7,9,11,13,15-octakis(2-methylhexan-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 BZBIFGSIVDKAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H120O12Si8/c1-25-33-41-49(9,10)69-57-70(50(11,12)42-34-26-2)60-73(53(17,18)45-37-29-5)62-71(58-69,51(13,14)43-35-27-3)64-75(55(21,22)47-39-31-7)65-72(59-69,52(15,16)44-36-28-4)63-74(61-70,54(19,20)46-38-30-6)67-76(66-73,68-75)56(23,24)48-40-32-8/h25-48H2,1-24H3.
What are the key properties of 1,3,5,7,9,11,13,15-octakis(2-methylhexan-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-methylhexan-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 1210.25 g/mol, XLogP of 19.53, 32 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-methylhexan-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 139111893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).