9,20-dimethyl-9,20-bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-1,3,5,7,11,13,16,18-octakis-phenyl-2,4,6,8,10,12,15,17,19,21,22,23,24,25-tetradecaoxa-1,3,5,7,9,11,13,16,18,20-decasilahexacyclo[11.8.1.13,11.17,16.114,18.05,14]pentacosane

C67H72O16Si10 — CID 88860016

IUPAC9,20-dimethyl-9,20-bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-1,3,5,7,11,13,16,18-octakis-phenyl-2,4,6,8,10,12,15,17,19,21,22,23,24,25-tetradecaoxa-1,3,5,7,9,11,13,16,18,20-decasilahexacyclo[11.8.1.13,11.17,16.114,18.05,14]pentacosane
SMILESC[Si]1(CCC2CCC3OC3C2)O[Si]2(c3ccccc3)OC34O[Si](c5ccccc5)(O2)O[Si]2(c5ccccc5)O[Si](C)(CCC5CCC6OC6C5)O[Si]5(c6ccccc6)O[Si](c6ccccc6)(O[Si](c6ccccc6)(O1)O[Si]3(c1ccccc1)O5)O[Si]4(c1ccccc1)O2
InChIInChI=1S/C67H72O16Si10/c1-84(49-47-53-43-45-63-65(51-53)68-63)72-88(57-31-15-5-16-32-57)70-67-71-89(80-88,58-33-17-6-18-34-58)81-90(59-35-19-7-20-36-59)74-85(2,50-48-54-44-46-64-66(52-54)69-64)75-92(61-39-23-9-24-40-61)78-86(67,55-27-11-3-12-28-55)77-91(73-84,60-37-21-8-22-38-60)82-93(83-92,62-41-25-10-26-42-62)79-87(67,76-90)56-29-13-4-14-30-56/h3-42,53-54,63-66H,43-52H2,1-2H3
InChIKeyFXTRGUIRCGUGSI-UHFFFAOYSA-N
MW1414.16 g/mol
LogP6.91
Rot. Bonds14

About 9,20-dimethyl-9,20-bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-1,3,5,7,11,13,16,18-octakis-phenyl-2,4,6,8,10,12,15,17,19,21,22,23,24,25-tetradecaoxa-1,3,5,7,9,11,13,16,18,20-decasilahexacyclo[11.8.1.13,11.17,16.114,18.05,14]pentacosane

9,20-dimethyl-9,20-bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-1,3,5,7,11,13,16,18-octakis-phenyl-2,4,6,8,10,12,15,17,19,21,22,23,24,25-tetradecaoxa-1,3,5,7,9,11,13,16,18,20-decasilahexacyclo[11.8.1.13,11.17,16.114,18.05,14]pentacosane (PubChem CID 88860016) has the molecular formula C67H72O16Si10 and a molecular weight of 1414.16 g/mol. Its IUPAC name is 9,20-dimethyl-9,20-bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-1,3,5,7,11,13,16,18-octakis-phenyl-2,4,6,8,10,12,15,17,19,21,22,23,24,25-tetradecaoxa-1,3,5,7,9,11,13,16,18,20-decasilahexacyclo[11.8.1.13,11.17,16.114,18.05,14]pentacosane.

Molecular Properties

Compound Name9,20-dimethyl-9,20-bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-1,3,5,7,11,13,16,18-octakis-phenyl-2,4,6,8,10,12,15,17,19,21,22,23,24,25-tetradecaoxa-1,3,5,7,9,11,13,16,18,20-decasilahexacyclo[11.8.1.13,11.17,16.114,18.05,14]pentacosane
PubChem CID88860016
Molecular FormulaC67H72O16Si10
Molecular Weight1414.16 g/mol
Exact Mass1412.25
IUPAC Name9,20-dimethyl-9,20-bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-1,3,5,7,11,13,16,18-octakis-phenyl-2,4,6,8,10,12,15,17,19,21,22,23,24,25-tetradecaoxa-1,3,5,7,9,11,13,16,18,20-decasilahexacyclo[11.8.1.13,11.17,16.114,18.05,14]pentacosane
SMILESC[Si]1(CCC2CCC3OC3C2)O[Si]2(c3ccccc3)OC34O[Si](c5ccccc5)(O2)O[Si]2(c5ccccc5)O[Si](C)(CCC5CCC6OC6C5)O[Si]5(c6ccccc6)O[Si](c6ccccc6)(O[Si](c6ccccc6)(O1)O[Si]3(c1ccccc1)O5)O[Si]4(c1ccccc1)O2
InChIInChI=1S/C67H72O16Si10/c1-84(49-47-53-43-45-63-65(51-53)68-63)72-88(57-31-15-5-16-32-57)70-67-71-89(80-88,58-33-17-6-18-34-58)81-90(59-35-19-7-20-36-59)74-85(2,50-48-54-44-46-64-66(52-54)69-64)75-92(61-39-23-9-24-40-61)78-86(67,55-27-11-3-12-28-55)77-91(73-84,60-37-21-8-22-38-60)82-93(83-92,62-41-25-10-26-42-62)79-87(67,76-90)56-29-13-4-14-30-56/h3-42,53-54,63-66H,43-52H2,1-2H3
InChIKeyFXTRGUIRCGUGSI-UHFFFAOYSA-N
XLogP6.91
TPSA154.28 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001414.16
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 9,20-dimethyl-9,20-bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-1,3,5,7,11,13,16,18-octakis-phenyl-2,4,6,8,10,12,15,17,19,21,22,23,24,25-tetradecaoxa-1,3,5,7,9,11,13,16,18,20-decasilahexacyclo[11.8.1.13,11.17,16.114,18.05,14]pentacosane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,20-dimethyl-9,20-bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-1,3,5,7,11,13,16,18-octakis-phenyl-2,4,6,8,10,12,15,17,19,21,22,23,24,25-tetradecaoxa-1,3,5,7,9,11,13,16,18,20-decasilahexacyclo[11.8.1.13,11.17,16.114,18.05,14]pentacosane?
The IUPAC name of 9,20-dimethyl-9,20-bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-1,3,5,7,11,13,16,18-octakis-phenyl-2,4,6,8,10,12,15,17,19,21,22,23,24,25-tetradecaoxa-1,3,5,7,9,11,13,16,18,20-decasilahexacyclo[11.8.1.13,11.17,16.114,18.05,14]pentacosane (CID 88860016) is 9,20-dimethyl-9,20-bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-1,3,5,7,11,13,16,18-octakis-phenyl-2,4,6,8,10,12,15,17,19,21,22,23,24,25-tetradecaoxa-1,3,5,7,9,11,13,16,18,20-decasilahexacyclo[11.8.1.13,11.17,16.114,18.05,14]pentacosane.
What is the SMILES notation for 9,20-dimethyl-9,20-bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-1,3,5,7,11,13,16,18-octakis-phenyl-2,4,6,8,10,12,15,17,19,21,22,23,24,25-tetradecaoxa-1,3,5,7,9,11,13,16,18,20-decasilahexacyclo[11.8.1.13,11.17,16.114,18.05,14]pentacosane?
The canonical SMILES for 9,20-dimethyl-9,20-bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-1,3,5,7,11,13,16,18-octakis-phenyl-2,4,6,8,10,12,15,17,19,21,22,23,24,25-tetradecaoxa-1,3,5,7,9,11,13,16,18,20-decasilahexacyclo[11.8.1.13,11.17,16.114,18.05,14]pentacosane is C[Si]1(CCC2CCC3OC3C2)O[Si]2(c3ccccc3)OC34O[Si](c5ccccc5)(O2)O[Si]2(c5ccccc5)O[Si](C)(CCC5CCC6OC6C5)O[Si]5(c6ccccc6)O[Si](c6ccccc6)(O[Si](c6ccccc6)(O1)O[Si]3(c1ccccc1)O5)O[Si]4(c1ccccc1)O2.
What is the InChIKey of 9,20-dimethyl-9,20-bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-1,3,5,7,11,13,16,18-octakis-phenyl-2,4,6,8,10,12,15,17,19,21,22,23,24,25-tetradecaoxa-1,3,5,7,9,11,13,16,18,20-decasilahexacyclo[11.8.1.13,11.17,16.114,18.05,14]pentacosane?
The InChIKey is FXTRGUIRCGUGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H72O16Si10/c1-84(49-47-53-43-45-63-65(51-53)68-63)72-88(57-31-15-5-16-32-57)70-67-71-89(80-88,58-33-17-6-18-34-58)81-90(59-35-19-7-20-36-59)74-85(2,50-48-54-44-46-64-66(52-54)69-64)75-92(61-39-23-9-24-40-61)78-86(67,55-27-11-3-12-28-55)77-91(73-84,60-37-21-8-22-38-60)82-93(83-92,62-41-25-10-26-42-62)79-87(67,76-90)56-29-13-4-14-30-56/h3-42,53-54,63-66H,43-52H2,1-2H3.
What are the key properties of 9,20-dimethyl-9,20-bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-1,3,5,7,11,13,16,18-octakis-phenyl-2,4,6,8,10,12,15,17,19,21,22,23,24,25-tetradecaoxa-1,3,5,7,9,11,13,16,18,20-decasilahexacyclo[11.8.1.13,11.17,16.114,18.05,14]pentacosane?
9,20-dimethyl-9,20-bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-1,3,5,7,11,13,16,18-octakis-phenyl-2,4,6,8,10,12,15,17,19,21,22,23,24,25-tetradecaoxa-1,3,5,7,9,11,13,16,18,20-decasilahexacyclo[11.8.1.13,11.17,16.114,18.05,14]pentacosane has a molecular weight of 1414.16 g/mol, XLogP of 6.91, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 9,20-dimethyl-9,20-bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-1,3,5,7,11,13,16,18-octakis-phenyl-2,4,6,8,10,12,15,17,19,21,22,23,24,25-tetradecaoxa-1,3,5,7,9,11,13,16,18,20-decasilahexacyclo[11.8.1.13,11.17,16.114,18.05,14]pentacosane is sourced from PubChem (CID 88860016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).