[4-(dimethylamino)phenyl]-[4-[3-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-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]icosan-1-yl]propoxy]phenyl]methanone

C46H83NO14Si8 — CID 140893017

IUPAC[4-(dimethylamino)phenyl]-[4-[3-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-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]icosan-1-yl]propoxy]phenyl]methanone
SMILESCC(C)C[Si]12O[Si]3(CCCOc4ccc(C(=O)c5ccc(N(C)C)cc5)cc4)O[Si]4(CC(C)C)O[Si](CC(C)C)(O1)O[Si]1(CC(C)C)O[Si](CC(C)C)(O2)O[Si](CC(C)C)(O3)O[Si](CC(C)C)(O4)O1
InChIInChI=1S/C46H83NO14Si8/c1-35(2)28-63-50-62(27-17-26-49-45-24-20-43(21-25-45)46(48)42-18-22-44(23-19-42)47(15)16)51-64(29-36(3)4)55-66(53-63,31-38(7)8)59-69(34-41(13)14)60-67(54-63,32-39(9)10)56-65(52-62,30-37(5)6)58-68(57-64,61-69)33-40(11)12/h18-25,35-41H,17,26-34H2,1-16H3
InChIKeyWDDWTLMNGGWJAJ-UHFFFAOYSA-N
MW1098.85 g/mol
LogP11.12
Rot. Bonds22

About [4-(dimethylamino)phenyl]-[4-[3-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-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]icosan-1-yl]propoxy]phenyl]methanone

[4-(dimethylamino)phenyl]-[4-[3-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-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]icosan-1-yl]propoxy]phenyl]methanone (PubChem CID 140893017) has the molecular formula C46H83NO14Si8 and a molecular weight of 1098.85 g/mol. Its IUPAC name is [4-(dimethylamino)phenyl]-[4-[3-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-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]icosan-1-yl]propoxy]phenyl]methanone.

Molecular Properties

Compound Name[4-(dimethylamino)phenyl]-[4-[3-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-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]icosan-1-yl]propoxy]phenyl]methanone
PubChem CID140893017
Molecular FormulaC46H83NO14Si8
Molecular Weight1098.85 g/mol
Exact Mass1097.40
IUPAC Name[4-(dimethylamino)phenyl]-[4-[3-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-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]icosan-1-yl]propoxy]phenyl]methanone
SMILESCC(C)C[Si]12O[Si]3(CCCOc4ccc(C(=O)c5ccc(N(C)C)cc5)cc4)O[Si]4(CC(C)C)O[Si](CC(C)C)(O1)O[Si]1(CC(C)C)O[Si](CC(C)C)(O2)O[Si](CC(C)C)(O3)O[Si](CC(C)C)(O4)O1
InChIInChI=1S/C46H83NO14Si8/c1-35(2)28-63-50-62(27-17-26-49-45-24-20-43(21-25-45)46(48)42-18-22-44(23-19-42)47(15)16)51-64(29-36(3)4)55-66(53-63,31-38(7)8)59-69(34-41(13)14)60-67(54-63,32-39(9)10)56-65(52-62,30-37(5)6)58-68(57-64,61-69)33-40(11)12/h18-25,35-41H,17,26-34H2,1-16H3
InChIKeyWDDWTLMNGGWJAJ-UHFFFAOYSA-N
XLogP11.12
TPSA140.30 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.85
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [4-(dimethylamino)phenyl]-[4-[3-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-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]icosan-1-yl]propoxy]phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)phenyl]-[4-[3-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-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]icosan-1-yl]propoxy]phenyl]methanone?
The IUPAC name of [4-(dimethylamino)phenyl]-[4-[3-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-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]icosan-1-yl]propoxy]phenyl]methanone (CID 140893017) is [4-(dimethylamino)phenyl]-[4-[3-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-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]icosan-1-yl]propoxy]phenyl]methanone.
What is the SMILES notation for [4-(dimethylamino)phenyl]-[4-[3-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-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]icosan-1-yl]propoxy]phenyl]methanone?
The canonical SMILES for [4-(dimethylamino)phenyl]-[4-[3-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-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]icosan-1-yl]propoxy]phenyl]methanone is CC(C)C[Si]12O[Si]3(CCCOc4ccc(C(=O)c5ccc(N(C)C)cc5)cc4)O[Si]4(CC(C)C)O[Si](CC(C)C)(O1)O[Si]1(CC(C)C)O[Si](CC(C)C)(O2)O[Si](CC(C)C)(O3)O[Si](CC(C)C)(O4)O1.
What is the InChIKey of [4-(dimethylamino)phenyl]-[4-[3-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-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]icosan-1-yl]propoxy]phenyl]methanone?
The InChIKey is WDDWTLMNGGWJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H83NO14Si8/c1-35(2)28-63-50-62(27-17-26-49-45-24-20-43(21-25-45)46(48)42-18-22-44(23-19-42)47(15)16)51-64(29-36(3)4)55-66(53-63,31-38(7)8)59-69(34-41(13)14)60-67(54-63,32-39(9)10)56-65(52-62,30-37(5)6)58-68(57-64,61-69)33-40(11)12/h18-25,35-41H,17,26-34H2,1-16H3.
What are the key properties of [4-(dimethylamino)phenyl]-[4-[3-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-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]icosan-1-yl]propoxy]phenyl]methanone?
[4-(dimethylamino)phenyl]-[4-[3-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-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]icosan-1-yl]propoxy]phenyl]methanone has a molecular weight of 1098.85 g/mol, XLogP of 11.12, 22 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)phenyl]-[4-[3-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-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]icosan-1-yl]propoxy]phenyl]methanone is sourced from PubChem (CID 140893017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).