anisole;3-(13-methyl-1,3,9,11,16-pentakis-phenyl-2,4,6,8,10,12,15,17,18,19,20-undecaoxa-1,3,5,7,9,11,13,16-octasilatetracyclo[9.6.1.13,9.15,16]icosan-5-yl)propan-1-ol

C42H48O13Si8 — CID 157249463

IUPACanisole;3-(13-methyl-1,3,9,11,16-pentakis-phenyl-2,4,6,8,10,12,15,17,18,19,20-undecaoxa-1,3,5,7,9,11,13,16-octasilatetracyclo[9.6.1.13,9.15,16]icosan-5-yl)propan-1-ol
SMILESCOc1ccccc1.C[SiH]1CO[Si]2(c3ccccc3)O[Si]3(CCCO)O[SiH2]O[Si]4(c5ccccc5)O[Si](c5ccccc5)(O1)O[Si](c1ccccc1)(O2)O[Si](c1ccccc1)(O3)O4
InChIInChI=1S/C35H40O12Si8.C7H8O/c1-49-30-37-51(31-18-7-2-8-19-31)41-50(29-17-28-36)38-48-39-52(32-20-9-3-10-21-32)44-53(40-49,33-22-11-4-12-23-33)46-55(43-51,35-26-15-6-16-27-35)47-54(42-50,45-52)34-24-13-5-14-25-34;1-8-7-5-3-2-4-6-7/h2-16,18-27,36,49H,17,28-30,48H2,1H3;2-6H,1H3
InChIKeyAWEBXJGLWQHUOZ-UHFFFAOYSA-N
MW985.52 g/mol
LogP2.36
Rot. Bonds9

About anisole;3-(13-methyl-1,3,9,11,16-pentakis-phenyl-2,4,6,8,10,12,15,17,18,19,20-undecaoxa-1,3,5,7,9,11,13,16-octasilatetracyclo[9.6.1.13,9.15,16]icosan-5-yl)propan-1-ol

anisole;3-(13-methyl-1,3,9,11,16-pentakis-phenyl-2,4,6,8,10,12,15,17,18,19,20-undecaoxa-1,3,5,7,9,11,13,16-octasilatetracyclo[9.6.1.13,9.15,16]icosan-5-yl)propan-1-ol (PubChem CID 157249463) has the molecular formula C42H48O13Si8 and a molecular weight of 985.52 g/mol. Its IUPAC name is anisole;3-(13-methyl-1,3,9,11,16-pentakis-phenyl-2,4,6,8,10,12,15,17,18,19,20-undecaoxa-1,3,5,7,9,11,13,16-octasilatetracyclo[9.6.1.13,9.15,16]icosan-5-yl)propan-1-ol.

Molecular Properties

Compound Nameanisole;3-(13-methyl-1,3,9,11,16-pentakis-phenyl-2,4,6,8,10,12,15,17,18,19,20-undecaoxa-1,3,5,7,9,11,13,16-octasilatetracyclo[9.6.1.13,9.15,16]icosan-5-yl)propan-1-ol
PubChem CID157249463
Molecular FormulaC42H48O13Si8
Molecular Weight985.52 g/mol
Exact Mass984.12
IUPAC Nameanisole;3-(13-methyl-1,3,9,11,16-pentakis-phenyl-2,4,6,8,10,12,15,17,18,19,20-undecaoxa-1,3,5,7,9,11,13,16-octasilatetracyclo[9.6.1.13,9.15,16]icosan-5-yl)propan-1-ol
SMILESCOc1ccccc1.C[SiH]1CO[Si]2(c3ccccc3)O[Si]3(CCCO)O[SiH2]O[Si]4(c5ccccc5)O[Si](c5ccccc5)(O1)O[Si](c1ccccc1)(O2)O[Si](c1ccccc1)(O3)O4
InChIInChI=1S/C35H40O12Si8.C7H8O/c1-49-30-37-51(31-18-7-2-8-19-31)41-50(29-17-28-36)38-48-39-52(32-20-9-3-10-21-32)44-53(40-49,33-22-11-4-12-23-33)46-55(43-51,35-26-15-6-16-27-35)47-54(42-50,45-52)34-24-13-5-14-25-34;1-8-7-5-3-2-4-6-7/h2-16,18-27,36,49H,17,28-30,48H2,1H3;2-6H,1H3
InChIKeyAWEBXJGLWQHUOZ-UHFFFAOYSA-N
XLogP2.36
TPSA130.99 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.52
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze anisole;3-(13-methyl-1,3,9,11,16-pentakis-phenyl-2,4,6,8,10,12,15,17,18,19,20-undecaoxa-1,3,5,7,9,11,13,16-octasilatetracyclo[9.6.1.13,9.15,16]icosan-5-yl)propan-1-ol with MolForge

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Related Compounds

methoxyethane;3-(1,3,9,11,16-pentaethyl-13-methyl-2,4,6,8,10,12,15,17,18,19,20-undecaoxa-1,3,5,7,9,11,13,16-octasilatetracyclo[9.6.1.13,9.15,16]icosan-5-yl)propan-1-ol
CID 159735415
2-[3-[19-[3-(2-hydroxyethoxy)propyl]-9,19-dimethyl-1,3,5,7,11,13,15,17-octakis-phenyl-2,4,6,8,10,12,14,16,18,20,21,22,23,24-tetradecaoxa-1,3,5,7,9,11,13,15,17,19-decasilapentacyclo[11.7.1.13,11.15,17.17,15]tetracosan-9-yl]propoxy]ethanol
CID 58687400
CID 172685187
CID 172685187
anisole;2-(2-hydroxyethoxy)ethanol
CID 21463823
anisole;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 159647110
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CID 174796385
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anisole;argon;propane
CID 165043377
5-[5-hydroxy-2-(3-methoxyphenyl)-2-phenylpentoxy]-4-(3-methoxyphenyl)-4-phenylpentan-1-ol
CID 70528603
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CID 86033716
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Frequently Asked Questions

What is the IUPAC name of anisole;3-(13-methyl-1,3,9,11,16-pentakis-phenyl-2,4,6,8,10,12,15,17,18,19,20-undecaoxa-1,3,5,7,9,11,13,16-octasilatetracyclo[9.6.1.13,9.15,16]icosan-5-yl)propan-1-ol?
The IUPAC name of anisole;3-(13-methyl-1,3,9,11,16-pentakis-phenyl-2,4,6,8,10,12,15,17,18,19,20-undecaoxa-1,3,5,7,9,11,13,16-octasilatetracyclo[9.6.1.13,9.15,16]icosan-5-yl)propan-1-ol (CID 157249463) is anisole;3-(13-methyl-1,3,9,11,16-pentakis-phenyl-2,4,6,8,10,12,15,17,18,19,20-undecaoxa-1,3,5,7,9,11,13,16-octasilatetracyclo[9.6.1.13,9.15,16]icosan-5-yl)propan-1-ol.
What is the SMILES notation for anisole;3-(13-methyl-1,3,9,11,16-pentakis-phenyl-2,4,6,8,10,12,15,17,18,19,20-undecaoxa-1,3,5,7,9,11,13,16-octasilatetracyclo[9.6.1.13,9.15,16]icosan-5-yl)propan-1-ol?
The canonical SMILES for anisole;3-(13-methyl-1,3,9,11,16-pentakis-phenyl-2,4,6,8,10,12,15,17,18,19,20-undecaoxa-1,3,5,7,9,11,13,16-octasilatetracyclo[9.6.1.13,9.15,16]icosan-5-yl)propan-1-ol is COc1ccccc1.C[SiH]1CO[Si]2(c3ccccc3)O[Si]3(CCCO)O[SiH2]O[Si]4(c5ccccc5)O[Si](c5ccccc5)(O1)O[Si](c1ccccc1)(O2)O[Si](c1ccccc1)(O3)O4.
What is the InChIKey of anisole;3-(13-methyl-1,3,9,11,16-pentakis-phenyl-2,4,6,8,10,12,15,17,18,19,20-undecaoxa-1,3,5,7,9,11,13,16-octasilatetracyclo[9.6.1.13,9.15,16]icosan-5-yl)propan-1-ol?
The InChIKey is AWEBXJGLWQHUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O12Si8.C7H8O/c1-49-30-37-51(31-18-7-2-8-19-31)41-50(29-17-28-36)38-48-39-52(32-20-9-3-10-21-32)44-53(40-49,33-22-11-4-12-23-33)46-55(43-51,35-26-15-6-16-27-35)47-54(42-50,45-52)34-24-13-5-14-25-34;1-8-7-5-3-2-4-6-7/h2-16,18-27,36,49H,17,28-30,48H2,1H3;2-6H,1H3.
What are the key properties of anisole;3-(13-methyl-1,3,9,11,16-pentakis-phenyl-2,4,6,8,10,12,15,17,18,19,20-undecaoxa-1,3,5,7,9,11,13,16-octasilatetracyclo[9.6.1.13,9.15,16]icosan-5-yl)propan-1-ol?
anisole;3-(13-methyl-1,3,9,11,16-pentakis-phenyl-2,4,6,8,10,12,15,17,18,19,20-undecaoxa-1,3,5,7,9,11,13,16-octasilatetracyclo[9.6.1.13,9.15,16]icosan-5-yl)propan-1-ol has a molecular weight of 985.52 g/mol, XLogP of 2.36, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;3-(13-methyl-1,3,9,11,16-pentakis-phenyl-2,4,6,8,10,12,15,17,18,19,20-undecaoxa-1,3,5,7,9,11,13,16-octasilatetracyclo[9.6.1.13,9.15,16]icosan-5-yl)propan-1-ol is sourced from PubChem (CID 157249463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).