3-(3,5,7,9,11,13,15-heptakis-phenyl-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)aniline

C48H41NO12Si8 — CID 140674964

IUPAC3-(3,5,7,9,11,13,15-heptakis-phenyl-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)aniline
SMILESNc1cccc([Si]23O[Si]4(c5ccccc5)O[Si]5(c6ccccc6)O[Si]6(c7ccccc7)O[Si](c7ccccc7)(O4)O[Si](c4ccccc4)(O[Si](c4ccccc4)(O6)O[Si](c4ccccc4)(O5)O2)O3)c1
InChIInChI=1S/C48H41NO12Si8/c49-40-23-22-38-48(39-40)69-59-66(45-32-16-5-17-33-45)53-63(42-26-10-2-11-27-42)50-62(41-24-8-1-9-25-41)51-64(55-66,43-28-12-3-13-29-43)57-68(61-69,47-36-20-7-21-37-47)58-65(52-62,44-30-14-4-15-31-44)56-67(54-63,60-69)46-34-18-6-19-35-46/h1-39H,49H2
InChIKeyNYAGMXUGMMCFCE-UHFFFAOYSA-N
MW1048.54 g/mol
LogP2.60
Rot. Bonds8

About 3-(3,5,7,9,11,13,15-heptakis-phenyl-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)aniline

3-(3,5,7,9,11,13,15-heptakis-phenyl-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)aniline (PubChem CID 140674964) has the molecular formula C48H41NO12Si8 and a molecular weight of 1048.54 g/mol. Its IUPAC name is 3-(3,5,7,9,11,13,15-heptakis-phenyl-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)aniline.

Molecular Properties

Compound Name3-(3,5,7,9,11,13,15-heptakis-phenyl-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)aniline
PubChem CID140674964
Molecular FormulaC48H41NO12Si8
Molecular Weight1048.54 g/mol
Exact Mass1047.08
IUPAC Name3-(3,5,7,9,11,13,15-heptakis-phenyl-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)aniline
SMILESNc1cccc([Si]23O[Si]4(c5ccccc5)O[Si]5(c6ccccc6)O[Si]6(c7ccccc7)O[Si](c7ccccc7)(O4)O[Si](c4ccccc4)(O[Si](c4ccccc4)(O6)O[Si](c4ccccc4)(O5)O2)O3)c1
InChIInChI=1S/C48H41NO12Si8/c49-40-23-22-38-48(39-40)69-59-66(45-32-16-5-17-33-45)53-63(42-26-10-2-11-27-42)50-62(41-24-8-1-9-25-41)51-64(55-66,43-28-12-3-13-29-43)57-68(61-69,47-36-20-7-21-37-47)58-65(52-62,44-30-14-4-15-31-44)56-67(54-63,60-69)46-34-18-6-19-35-46/h1-39H,49H2
InChIKeyNYAGMXUGMMCFCE-UHFFFAOYSA-N
XLogP2.60
TPSA136.78 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001048.54
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-(3,5,7,9,11,13,15-heptakis-phenyl-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)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5,7,9,11,13,15-heptakis-phenyl-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)aniline?
The IUPAC name of 3-(3,5,7,9,11,13,15-heptakis-phenyl-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)aniline (CID 140674964) is 3-(3,5,7,9,11,13,15-heptakis-phenyl-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)aniline.
What is the SMILES notation for 3-(3,5,7,9,11,13,15-heptakis-phenyl-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)aniline?
The canonical SMILES for 3-(3,5,7,9,11,13,15-heptakis-phenyl-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)aniline is Nc1cccc([Si]23O[Si]4(c5ccccc5)O[Si]5(c6ccccc6)O[Si]6(c7ccccc7)O[Si](c7ccccc7)(O4)O[Si](c4ccccc4)(O[Si](c4ccccc4)(O6)O[Si](c4ccccc4)(O5)O2)O3)c1.
What is the InChIKey of 3-(3,5,7,9,11,13,15-heptakis-phenyl-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)aniline?
The InChIKey is NYAGMXUGMMCFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41NO12Si8/c49-40-23-22-38-48(39-40)69-59-66(45-32-16-5-17-33-45)53-63(42-26-10-2-11-27-42)50-62(41-24-8-1-9-25-41)51-64(55-66,43-28-12-3-13-29-43)57-68(61-69,47-36-20-7-21-37-47)58-65(52-62,44-30-14-4-15-31-44)56-67(54-63,60-69)46-34-18-6-19-35-46/h1-39H,49H2.
What are the key properties of 3-(3,5,7,9,11,13,15-heptakis-phenyl-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)aniline?
3-(3,5,7,9,11,13,15-heptakis-phenyl-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)aniline has a molecular weight of 1048.54 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5,7,9,11,13,15-heptakis-phenyl-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)aniline is sourced from PubChem (CID 140674964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).