(14R,25R)-13,26-dibenzyl-14,25-diphenyl-2,5,16,23-tetraoxa-13,26-diazatricyclo[26.4.0.06,11]dotriaconta-1(32),6,8,10,28,30-hexaen-18,20-diyne

C52H50N2O4 — CID 135028764

IUPAC(14R,25R)-13,26-dibenzyl-14,25-diphenyl-2,5,16,23-tetraoxa-13,26-diazatricyclo[26.4.0.06,11]dotriaconta-1(32),6,8,10,28,30-hexaen-18,20-diyne
SMILESC1#CCOC[C@@H](c2ccccc2)N(Cc2ccccc2)Cc2ccccc2OCCOc2ccccc2CN(Cc2ccccc2)[C@H](c2ccccc2)COCC#C1
InChIInChI=1S/C52H50N2O4/c1-2-20-34-56-42-50(46-27-13-6-14-28-46)54(38-44-23-9-4-10-24-44)40-48-30-16-18-32-52(48)58-36-35-57-51-31-17-15-29-47(51)39-53(37-43-21-7-3-8-22-43)49(41-55-33-19-1)45-25-11-5-12-26-45/h3-18,21-32,49-50H,33-42H2/t49-,50-/m0/s1
InChIKeySMUUJAJCICTXMY-WLTNIFSVSA-N
MW766.98 g/mol
LogP9.69
Rot. Bonds6

About (14R,25R)-13,26-dibenzyl-14,25-diphenyl-2,5,16,23-tetraoxa-13,26-diazatricyclo[26.4.0.06,11]dotriaconta-1(32),6,8,10,28,30-hexaen-18,20-diyne

(14R,25R)-13,26-dibenzyl-14,25-diphenyl-2,5,16,23-tetraoxa-13,26-diazatricyclo[26.4.0.06,11]dotriaconta-1(32),6,8,10,28,30-hexaen-18,20-diyne (PubChem CID 135028764) has the molecular formula C52H50N2O4 and a molecular weight of 766.98 g/mol. Its IUPAC name is (14R,25R)-13,26-dibenzyl-14,25-diphenyl-2,5,16,23-tetraoxa-13,26-diazatricyclo[26.4.0.06,11]dotriaconta-1(32),6,8,10,28,30-hexaen-18,20-diyne.

Molecular Properties

Compound Name(14R,25R)-13,26-dibenzyl-14,25-diphenyl-2,5,16,23-tetraoxa-13,26-diazatricyclo[26.4.0.06,11]dotriaconta-1(32),6,8,10,28,30-hexaen-18,20-diyne
PubChem CID135028764
Molecular FormulaC52H50N2O4
Molecular Weight766.98 g/mol
Exact Mass766.38
IUPAC Name(14R,25R)-13,26-dibenzyl-14,25-diphenyl-2,5,16,23-tetraoxa-13,26-diazatricyclo[26.4.0.06,11]dotriaconta-1(32),6,8,10,28,30-hexaen-18,20-diyne
SMILESC1#CCOC[C@@H](c2ccccc2)N(Cc2ccccc2)Cc2ccccc2OCCOc2ccccc2CN(Cc2ccccc2)[C@H](c2ccccc2)COCC#C1
InChIInChI=1S/C52H50N2O4/c1-2-20-34-56-42-50(46-27-13-6-14-28-46)54(38-44-23-9-4-10-24-44)40-48-30-16-18-32-52(48)58-36-35-57-51-31-17-15-29-47(51)39-53(37-43-21-7-3-8-22-43)49(41-55-33-19-1)45-25-11-5-12-26-45/h3-18,21-32,49-50H,33-42H2/t49-,50-/m0/s1
InChIKeySMUUJAJCICTXMY-WLTNIFSVSA-N
XLogP9.69
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.98
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (14R,25R)-13,26-dibenzyl-14,25-diphenyl-2,5,16,23-tetraoxa-13,26-diazatricyclo[26.4.0.06,11]dotriaconta-1(32),6,8,10,28,30-hexaen-18,20-diyne with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14R,25R)-13,26-dibenzyl-14,25-diphenyl-2,5,16,23-tetraoxa-13,26-diazatricyclo[26.4.0.06,11]dotriaconta-1(32),6,8,10,28,30-hexaen-18,20-diyne?
The IUPAC name of (14R,25R)-13,26-dibenzyl-14,25-diphenyl-2,5,16,23-tetraoxa-13,26-diazatricyclo[26.4.0.06,11]dotriaconta-1(32),6,8,10,28,30-hexaen-18,20-diyne (CID 135028764) is (14R,25R)-13,26-dibenzyl-14,25-diphenyl-2,5,16,23-tetraoxa-13,26-diazatricyclo[26.4.0.06,11]dotriaconta-1(32),6,8,10,28,30-hexaen-18,20-diyne.
What is the SMILES notation for (14R,25R)-13,26-dibenzyl-14,25-diphenyl-2,5,16,23-tetraoxa-13,26-diazatricyclo[26.4.0.06,11]dotriaconta-1(32),6,8,10,28,30-hexaen-18,20-diyne?
The canonical SMILES for (14R,25R)-13,26-dibenzyl-14,25-diphenyl-2,5,16,23-tetraoxa-13,26-diazatricyclo[26.4.0.06,11]dotriaconta-1(32),6,8,10,28,30-hexaen-18,20-diyne is C1#CCOC[C@@H](c2ccccc2)N(Cc2ccccc2)Cc2ccccc2OCCOc2ccccc2CN(Cc2ccccc2)[C@H](c2ccccc2)COCC#C1.
What is the InChIKey of (14R,25R)-13,26-dibenzyl-14,25-diphenyl-2,5,16,23-tetraoxa-13,26-diazatricyclo[26.4.0.06,11]dotriaconta-1(32),6,8,10,28,30-hexaen-18,20-diyne?
The InChIKey is SMUUJAJCICTXMY-WLTNIFSVSA-N. The full InChI is InChI=1S/C52H50N2O4/c1-2-20-34-56-42-50(46-27-13-6-14-28-46)54(38-44-23-9-4-10-24-44)40-48-30-16-18-32-52(48)58-36-35-57-51-31-17-15-29-47(51)39-53(37-43-21-7-3-8-22-43)49(41-55-33-19-1)45-25-11-5-12-26-45/h3-18,21-32,49-50H,33-42H2/t49-,50-/m0/s1.
What are the key properties of (14R,25R)-13,26-dibenzyl-14,25-diphenyl-2,5,16,23-tetraoxa-13,26-diazatricyclo[26.4.0.06,11]dotriaconta-1(32),6,8,10,28,30-hexaen-18,20-diyne?
(14R,25R)-13,26-dibenzyl-14,25-diphenyl-2,5,16,23-tetraoxa-13,26-diazatricyclo[26.4.0.06,11]dotriaconta-1(32),6,8,10,28,30-hexaen-18,20-diyne has a molecular weight of 766.98 g/mol, XLogP of 9.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (14R,25R)-13,26-dibenzyl-14,25-diphenyl-2,5,16,23-tetraoxa-13,26-diazatricyclo[26.4.0.06,11]dotriaconta-1(32),6,8,10,28,30-hexaen-18,20-diyne is sourced from PubChem (CID 135028764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).