1,3,5,7,9,11,13-heptakis(2-bicyclo[2.2.1]heptanyl)-15-butyl-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

C53H86O12Si8 — CID 58738619

IUPAC1,3,5,7,9,11,13-heptakis(2-bicyclo[2.2.1]heptanyl)-15-butyl-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[Si]12O[Si]3(C4CC5CCC4C5)O[Si]4(C5CC6CCC5C6)O[Si](C5CC6CCC5C6)(O1)O[Si]1(C5CC6CCC5C6)O[Si](C5CC6CCC5C6)(O2)O[Si](C2CC5CCC2C5)(O3)O[Si](C2CC3CCC2C3)(O4)O1
InChIInChI=1S/C53H86O12Si8/c1-2-3-18-66-54-67(47-26-33-4-11-40(47)19-33)57-70(50-29-36-7-14-43(50)22-36)59-68(55-66,48-27-34-5-12-41(48)20-34)61-72(52-31-38-9-16-45(52)24-38)62-69(56-66,49-28-35-6-13-42(49)21-35)60-71(58-67,51-30-37-8-15-44(51)23-37)64-73(63-70,65-72)53-32-39-10-17-46(53)25-39/h33-53H,2-32H2,1H3
InChIKeyIOHPTLQHQMJOMB-UHFFFAOYSA-N
MW1139.95 g/mol
LogP12.90
Rot. Bonds10

About 1,3,5,7,9,11,13-heptakis(2-bicyclo[2.2.1]heptanyl)-15-butyl-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-heptakis(2-bicyclo[2.2.1]heptanyl)-15-butyl-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 58738619) has the molecular formula C53H86O12Si8 and a molecular weight of 1139.95 g/mol. Its IUPAC name is 1,3,5,7,9,11,13-heptakis(2-bicyclo[2.2.1]heptanyl)-15-butyl-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-heptakis(2-bicyclo[2.2.1]heptanyl)-15-butyl-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 CID58738619
Molecular FormulaC53H86O12Si8
Molecular Weight1139.95 g/mol
Exact Mass1138.43
IUPAC Name1,3,5,7,9,11,13-heptakis(2-bicyclo[2.2.1]heptanyl)-15-butyl-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[Si]12O[Si]3(C4CC5CCC4C5)O[Si]4(C5CC6CCC5C6)O[Si](C5CC6CCC5C6)(O1)O[Si]1(C5CC6CCC5C6)O[Si](C5CC6CCC5C6)(O2)O[Si](C2CC5CCC2C5)(O3)O[Si](C2CC3CCC2C3)(O4)O1
InChIInChI=1S/C53H86O12Si8/c1-2-3-18-66-54-67(47-26-33-4-11-40(47)19-33)57-70(50-29-36-7-14-43(50)22-36)59-68(55-66,48-27-34-5-12-41(48)20-34)61-72(52-31-38-9-16-45(52)24-38)62-69(56-66,49-28-35-6-13-42(49)21-35)60-71(58-67,51-30-37-8-15-44(51)23-37)64-73(63-70,65-72)53-32-39-10-17-46(53)25-39/h33-53H,2-32H2,1H3
InChIKeyIOHPTLQHQMJOMB-UHFFFAOYSA-N
XLogP12.90
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.95
LogP ≤ 512.90
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-heptakis(2-bicyclo[2.2.1]heptanyl)-15-butyl-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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,3,5,7,9,11,13-heptakis(2-bicyclo[2.2.1]heptanyl)-15-butyl-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-heptakis(2-bicyclo[2.2.1]heptanyl)-15-butyl-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 58738619) is 1,3,5,7,9,11,13-heptakis(2-bicyclo[2.2.1]heptanyl)-15-butyl-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-heptakis(2-bicyclo[2.2.1]heptanyl)-15-butyl-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-heptakis(2-bicyclo[2.2.1]heptanyl)-15-butyl-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[Si]12O[Si]3(C4CC5CCC4C5)O[Si]4(C5CC6CCC5C6)O[Si](C5CC6CCC5C6)(O1)O[Si]1(C5CC6CCC5C6)O[Si](C5CC6CCC5C6)(O2)O[Si](C2CC5CCC2C5)(O3)O[Si](C2CC3CCC2C3)(O4)O1.
What is the InChIKey of 1,3,5,7,9,11,13-heptakis(2-bicyclo[2.2.1]heptanyl)-15-butyl-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 IOHPTLQHQMJOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H86O12Si8/c1-2-3-18-66-54-67(47-26-33-4-11-40(47)19-33)57-70(50-29-36-7-14-43(50)22-36)59-68(55-66,48-27-34-5-12-41(48)20-34)61-72(52-31-38-9-16-45(52)24-38)62-69(56-66,49-28-35-6-13-42(49)21-35)60-71(58-67,51-30-37-8-15-44(51)23-37)64-73(63-70,65-72)53-32-39-10-17-46(53)25-39/h33-53H,2-32H2,1H3.
What are the key properties of 1,3,5,7,9,11,13-heptakis(2-bicyclo[2.2.1]heptanyl)-15-butyl-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-heptakis(2-bicyclo[2.2.1]heptanyl)-15-butyl-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 1139.95 g/mol, XLogP of 12.90, 10 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-heptakis(2-bicyclo[2.2.1]heptanyl)-15-butyl-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 58738619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).