(1-hydroxy-26-triphenylsilyl-2,28-dioxa-29-azonia-1-boranuidaheptacyclo[15.11.1.03,12.06,11.013,29.018,27.019,24]nonacosa-3(12),4,6,8,10,13(29),14,16,18(27),19,21,23,25-tridecaen-4-yl)-triphenylsilane

C61H44BNO3Si2 — CID 139101961

IUPAC(1-hydroxy-26-triphenylsilyl-2,28-dioxa-29-azonia-1-boranuidaheptacyclo[15.11.1.03,12.06,11.013,29.018,27.019,24]nonacosa-3(12),4,6,8,10,13(29),14,16,18(27),19,21,23,25-tridecaen-4-yl)-triphenylsilane
SMILESO[B-]12Oc3c([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc4ccccc4c3-c3cccc([n+]31)-c1c(c([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc3ccccc13)O2
InChIInChI=1S/C61H44BNO3Si2/c64-62-63-54(58-52-38-21-19-24-44(52)42-56(60(58)65-62)67(46-26-7-1-8-27-46,47-28-9-2-10-29-47)48-30-11-3-12-31-48)40-23-41-55(63)59-53-39-22-20-25-45(53)43-57(61(59)66-62)68(49-32-13-4-14-33-49,50-34-15-5-16-35-50)51-36-17-6-18-37-51/h1-43,64H
InChIKeyAZYFXYQACSYMLQ-UHFFFAOYSA-N
MW906.01 g/mol
LogP7.43
Rot. Bonds8

About (1-hydroxy-26-triphenylsilyl-2,28-dioxa-29-azonia-1-boranuidaheptacyclo[15.11.1.03,12.06,11.013,29.018,27.019,24]nonacosa-3(12),4,6,8,10,13(29),14,16,18(27),19,21,23,25-tridecaen-4-yl)-triphenylsilane

(1-hydroxy-26-triphenylsilyl-2,28-dioxa-29-azonia-1-boranuidaheptacyclo[15.11.1.03,12.06,11.013,29.018,27.019,24]nonacosa-3(12),4,6,8,10,13(29),14,16,18(27),19,21,23,25-tridecaen-4-yl)-triphenylsilane (PubChem CID 139101961) has the molecular formula C61H44BNO3Si2 and a molecular weight of 906.01 g/mol. Its IUPAC name is (1-hydroxy-26-triphenylsilyl-2,28-dioxa-29-azonia-1-boranuidaheptacyclo[15.11.1.03,12.06,11.013,29.018,27.019,24]nonacosa-3(12),4,6,8,10,13(29),14,16,18(27),19,21,23,25-tridecaen-4-yl)-triphenylsilane.

Molecular Properties

Compound Name(1-hydroxy-26-triphenylsilyl-2,28-dioxa-29-azonia-1-boranuidaheptacyclo[15.11.1.03,12.06,11.013,29.018,27.019,24]nonacosa-3(12),4,6,8,10,13(29),14,16,18(27),19,21,23,25-tridecaen-4-yl)-triphenylsilane
PubChem CID139101961
Molecular FormulaC61H44BNO3Si2
Molecular Weight906.01 g/mol
Exact Mass905.30
IUPAC Name(1-hydroxy-26-triphenylsilyl-2,28-dioxa-29-azonia-1-boranuidaheptacyclo[15.11.1.03,12.06,11.013,29.018,27.019,24]nonacosa-3(12),4,6,8,10,13(29),14,16,18(27),19,21,23,25-tridecaen-4-yl)-triphenylsilane
SMILESO[B-]12Oc3c([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc4ccccc4c3-c3cccc([n+]31)-c1c(c([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc3ccccc13)O2
InChIInChI=1S/C61H44BNO3Si2/c64-62-63-54(58-52-38-21-19-24-44(52)42-56(60(58)65-62)67(46-26-7-1-8-27-46,47-28-9-2-10-29-47)48-30-11-3-12-31-48)40-23-41-55(63)59-53-39-22-20-25-45(53)43-57(61(59)66-62)68(49-32-13-4-14-33-49,50-34-15-5-16-35-50)51-36-17-6-18-37-51/h1-43,64H
InChIKeyAZYFXYQACSYMLQ-UHFFFAOYSA-N
XLogP7.43
TPSA42.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.01
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1-hydroxy-26-triphenylsilyl-2,28-dioxa-29-azonia-1-boranuidaheptacyclo[15.11.1.03,12.06,11.013,29.018,27.019,24]nonacosa-3(12),4,6,8,10,13(29),14,16,18(27),19,21,23,25-tridecaen-4-yl)-triphenylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-26-triphenylsilyl-2,28-dioxa-29-azonia-1-boranuidaheptacyclo[15.11.1.03,12.06,11.013,29.018,27.019,24]nonacosa-3(12),4,6,8,10,13(29),14,16,18(27),19,21,23,25-tridecaen-4-yl)-triphenylsilane?
The IUPAC name of (1-hydroxy-26-triphenylsilyl-2,28-dioxa-29-azonia-1-boranuidaheptacyclo[15.11.1.03,12.06,11.013,29.018,27.019,24]nonacosa-3(12),4,6,8,10,13(29),14,16,18(27),19,21,23,25-tridecaen-4-yl)-triphenylsilane (CID 139101961) is (1-hydroxy-26-triphenylsilyl-2,28-dioxa-29-azonia-1-boranuidaheptacyclo[15.11.1.03,12.06,11.013,29.018,27.019,24]nonacosa-3(12),4,6,8,10,13(29),14,16,18(27),19,21,23,25-tridecaen-4-yl)-triphenylsilane.
What is the SMILES notation for (1-hydroxy-26-triphenylsilyl-2,28-dioxa-29-azonia-1-boranuidaheptacyclo[15.11.1.03,12.06,11.013,29.018,27.019,24]nonacosa-3(12),4,6,8,10,13(29),14,16,18(27),19,21,23,25-tridecaen-4-yl)-triphenylsilane?
The canonical SMILES for (1-hydroxy-26-triphenylsilyl-2,28-dioxa-29-azonia-1-boranuidaheptacyclo[15.11.1.03,12.06,11.013,29.018,27.019,24]nonacosa-3(12),4,6,8,10,13(29),14,16,18(27),19,21,23,25-tridecaen-4-yl)-triphenylsilane is O[B-]12Oc3c([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc4ccccc4c3-c3cccc([n+]31)-c1c(c([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc3ccccc13)O2.
What is the InChIKey of (1-hydroxy-26-triphenylsilyl-2,28-dioxa-29-azonia-1-boranuidaheptacyclo[15.11.1.03,12.06,11.013,29.018,27.019,24]nonacosa-3(12),4,6,8,10,13(29),14,16,18(27),19,21,23,25-tridecaen-4-yl)-triphenylsilane?
The InChIKey is AZYFXYQACSYMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H44BNO3Si2/c64-62-63-54(58-52-38-21-19-24-44(52)42-56(60(58)65-62)67(46-26-7-1-8-27-46,47-28-9-2-10-29-47)48-30-11-3-12-31-48)40-23-41-55(63)59-53-39-22-20-25-45(53)43-57(61(59)66-62)68(49-32-13-4-14-33-49,50-34-15-5-16-35-50)51-36-17-6-18-37-51/h1-43,64H.
What are the key properties of (1-hydroxy-26-triphenylsilyl-2,28-dioxa-29-azonia-1-boranuidaheptacyclo[15.11.1.03,12.06,11.013,29.018,27.019,24]nonacosa-3(12),4,6,8,10,13(29),14,16,18(27),19,21,23,25-tridecaen-4-yl)-triphenylsilane?
(1-hydroxy-26-triphenylsilyl-2,28-dioxa-29-azonia-1-boranuidaheptacyclo[15.11.1.03,12.06,11.013,29.018,27.019,24]nonacosa-3(12),4,6,8,10,13(29),14,16,18(27),19,21,23,25-tridecaen-4-yl)-triphenylsilane has a molecular weight of 906.01 g/mol, XLogP of 7.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-26-triphenylsilyl-2,28-dioxa-29-azonia-1-boranuidaheptacyclo[15.11.1.03,12.06,11.013,29.018,27.019,24]nonacosa-3(12),4,6,8,10,13(29),14,16,18(27),19,21,23,25-tridecaen-4-yl)-triphenylsilane is sourced from PubChem (CID 139101961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).