(12R,23R)-11,24-dibenzyl-12,23-diphenyl-3,14,21,32-tetraoxa-11,24-diazatetracyclo[32.3.1.04,9.026,31]octatriaconta-1(38),4,6,8,26,28,30,34,36-nonaen-16,18-diyne

C58H54N2O4 — CID 135031135

IUPAC(12R,23R)-11,24-dibenzyl-12,23-diphenyl-3,14,21,32-tetraoxa-11,24-diazatetracyclo[32.3.1.04,9.026,31]octatriaconta-1(38),4,6,8,26,28,30,34,36-nonaen-16,18-diyne
SMILESC1#CCOC[C@@H](c2ccccc2)N(Cc2ccccc2)Cc2ccccc2OCc2cccc(c2)COc2ccccc2CN(Cc2ccccc2)[C@H](c2ccccc2)COCC#C1
InChIInChI=1S/C58H54N2O4/c1-2-20-37-62-46-56(52-30-13-6-14-31-52)60(40-48-24-9-4-10-25-48)42-54-33-16-18-35-58(54)64-44-50-27-21-26-49(38-50)43-63-57-34-17-15-32-53(57)41-59(39-47-22-7-3-8-23-47)55(45-61-36-19-1)51-28-11-5-12-29-51/h3-18,21-35,38,55-56H,36-37,39-46H2/t55-,56-/m0/s1
InChIKeyNGLPAIPGBWWGOS-ATMVKLMESA-N
MW843.08 g/mol
LogP11.39
Rot. Bonds6

About (12R,23R)-11,24-dibenzyl-12,23-diphenyl-3,14,21,32-tetraoxa-11,24-diazatetracyclo[32.3.1.04,9.026,31]octatriaconta-1(38),4,6,8,26,28,30,34,36-nonaen-16,18-diyne

(12R,23R)-11,24-dibenzyl-12,23-diphenyl-3,14,21,32-tetraoxa-11,24-diazatetracyclo[32.3.1.04,9.026,31]octatriaconta-1(38),4,6,8,26,28,30,34,36-nonaen-16,18-diyne (PubChem CID 135031135) has the molecular formula C58H54N2O4 and a molecular weight of 843.08 g/mol. Its IUPAC name is (12R,23R)-11,24-dibenzyl-12,23-diphenyl-3,14,21,32-tetraoxa-11,24-diazatetracyclo[32.3.1.04,9.026,31]octatriaconta-1(38),4,6,8,26,28,30,34,36-nonaen-16,18-diyne.

Molecular Properties

Compound Name(12R,23R)-11,24-dibenzyl-12,23-diphenyl-3,14,21,32-tetraoxa-11,24-diazatetracyclo[32.3.1.04,9.026,31]octatriaconta-1(38),4,6,8,26,28,30,34,36-nonaen-16,18-diyne
PubChem CID135031135
Molecular FormulaC58H54N2O4
Molecular Weight843.08 g/mol
Exact Mass842.41
IUPAC Name(12R,23R)-11,24-dibenzyl-12,23-diphenyl-3,14,21,32-tetraoxa-11,24-diazatetracyclo[32.3.1.04,9.026,31]octatriaconta-1(38),4,6,8,26,28,30,34,36-nonaen-16,18-diyne
SMILESC1#CCOC[C@@H](c2ccccc2)N(Cc2ccccc2)Cc2ccccc2OCc2cccc(c2)COc2ccccc2CN(Cc2ccccc2)[C@H](c2ccccc2)COCC#C1
InChIInChI=1S/C58H54N2O4/c1-2-20-37-62-46-56(52-30-13-6-14-31-52)60(40-48-24-9-4-10-25-48)42-54-33-16-18-35-58(54)64-44-50-27-21-26-49(38-50)43-63-57-34-17-15-32-53(57)41-59(39-47-22-7-3-8-23-47)55(45-61-36-19-1)51-28-11-5-12-29-51/h3-18,21-35,38,55-56H,36-37,39-46H2/t55-,56-/m0/s1
InChIKeyNGLPAIPGBWWGOS-ATMVKLMESA-N
XLogP11.39
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.08
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (12R,23R)-11,24-dibenzyl-12,23-diphenyl-3,14,21,32-tetraoxa-11,24-diazatetracyclo[32.3.1.04,9.026,31]octatriaconta-1(38),4,6,8,26,28,30,34,36-nonaen-16,18-diyne with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R,23R)-11,24-dibenzyl-12,23-diphenyl-3,14,21,32-tetraoxa-11,24-diazatetracyclo[32.3.1.04,9.026,31]octatriaconta-1(38),4,6,8,26,28,30,34,36-nonaen-16,18-diyne?
The IUPAC name of (12R,23R)-11,24-dibenzyl-12,23-diphenyl-3,14,21,32-tetraoxa-11,24-diazatetracyclo[32.3.1.04,9.026,31]octatriaconta-1(38),4,6,8,26,28,30,34,36-nonaen-16,18-diyne (CID 135031135) is (12R,23R)-11,24-dibenzyl-12,23-diphenyl-3,14,21,32-tetraoxa-11,24-diazatetracyclo[32.3.1.04,9.026,31]octatriaconta-1(38),4,6,8,26,28,30,34,36-nonaen-16,18-diyne.
What is the SMILES notation for (12R,23R)-11,24-dibenzyl-12,23-diphenyl-3,14,21,32-tetraoxa-11,24-diazatetracyclo[32.3.1.04,9.026,31]octatriaconta-1(38),4,6,8,26,28,30,34,36-nonaen-16,18-diyne?
The canonical SMILES for (12R,23R)-11,24-dibenzyl-12,23-diphenyl-3,14,21,32-tetraoxa-11,24-diazatetracyclo[32.3.1.04,9.026,31]octatriaconta-1(38),4,6,8,26,28,30,34,36-nonaen-16,18-diyne is C1#CCOC[C@@H](c2ccccc2)N(Cc2ccccc2)Cc2ccccc2OCc2cccc(c2)COc2ccccc2CN(Cc2ccccc2)[C@H](c2ccccc2)COCC#C1.
What is the InChIKey of (12R,23R)-11,24-dibenzyl-12,23-diphenyl-3,14,21,32-tetraoxa-11,24-diazatetracyclo[32.3.1.04,9.026,31]octatriaconta-1(38),4,6,8,26,28,30,34,36-nonaen-16,18-diyne?
The InChIKey is NGLPAIPGBWWGOS-ATMVKLMESA-N. The full InChI is InChI=1S/C58H54N2O4/c1-2-20-37-62-46-56(52-30-13-6-14-31-52)60(40-48-24-9-4-10-25-48)42-54-33-16-18-35-58(54)64-44-50-27-21-26-49(38-50)43-63-57-34-17-15-32-53(57)41-59(39-47-22-7-3-8-23-47)55(45-61-36-19-1)51-28-11-5-12-29-51/h3-18,21-35,38,55-56H,36-37,39-46H2/t55-,56-/m0/s1.
What are the key properties of (12R,23R)-11,24-dibenzyl-12,23-diphenyl-3,14,21,32-tetraoxa-11,24-diazatetracyclo[32.3.1.04,9.026,31]octatriaconta-1(38),4,6,8,26,28,30,34,36-nonaen-16,18-diyne?
(12R,23R)-11,24-dibenzyl-12,23-diphenyl-3,14,21,32-tetraoxa-11,24-diazatetracyclo[32.3.1.04,9.026,31]octatriaconta-1(38),4,6,8,26,28,30,34,36-nonaen-16,18-diyne has a molecular weight of 843.08 g/mol, XLogP of 11.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,23R)-11,24-dibenzyl-12,23-diphenyl-3,14,21,32-tetraoxa-11,24-diazatetracyclo[32.3.1.04,9.026,31]octatriaconta-1(38),4,6,8,26,28,30,34,36-nonaen-16,18-diyne is sourced from PubChem (CID 135031135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).