(17R,28R)-16,29-dibenzyl-17,28-diphenyl-2,5,8,19,26-pentaoxa-16,29-diazatricyclo[29.4.0.09,14]pentatriaconta-1(35),9,11,13,31,33-hexaen-21,23-diyne

C54H54N2O5 — CID 135031137

IUPAC(17R,28R)-16,29-dibenzyl-17,28-diphenyl-2,5,8,19,26-pentaoxa-16,29-diazatricyclo[29.4.0.09,14]pentatriaconta-1(35),9,11,13,31,33-hexaen-21,23-diyne
SMILESC1#CCOC[C@@H](c2ccccc2)N(Cc2ccccc2)Cc2ccccc2OCCOCCOc2ccccc2CN(Cc2ccccc2)[C@H](c2ccccc2)COCC#C1
InChIInChI=1S/C54H54N2O5/c1-2-20-34-59-44-52(48-27-13-6-14-28-48)56(40-46-23-9-4-10-24-46)42-50-30-16-18-32-54(50)61-38-36-57-35-37-60-53-31-17-15-29-49(53)41-55(39-45-21-7-3-8-22-45)51(43-58-33-19-1)47-25-11-5-12-26-47/h3-18,21-32,51-52H,33-44H2/t51-,52-/m0/s1
InChIKeyOBJMQFNSAHEEKI-XWQGWOARSA-N
MW811.03 g/mol
LogP9.70
Rot. Bonds6

About (17R,28R)-16,29-dibenzyl-17,28-diphenyl-2,5,8,19,26-pentaoxa-16,29-diazatricyclo[29.4.0.09,14]pentatriaconta-1(35),9,11,13,31,33-hexaen-21,23-diyne

(17R,28R)-16,29-dibenzyl-17,28-diphenyl-2,5,8,19,26-pentaoxa-16,29-diazatricyclo[29.4.0.09,14]pentatriaconta-1(35),9,11,13,31,33-hexaen-21,23-diyne (PubChem CID 135031137) has the molecular formula C54H54N2O5 and a molecular weight of 811.03 g/mol. Its IUPAC name is (17R,28R)-16,29-dibenzyl-17,28-diphenyl-2,5,8,19,26-pentaoxa-16,29-diazatricyclo[29.4.0.09,14]pentatriaconta-1(35),9,11,13,31,33-hexaen-21,23-diyne.

Molecular Properties

Compound Name(17R,28R)-16,29-dibenzyl-17,28-diphenyl-2,5,8,19,26-pentaoxa-16,29-diazatricyclo[29.4.0.09,14]pentatriaconta-1(35),9,11,13,31,33-hexaen-21,23-diyne
PubChem CID135031137
Molecular FormulaC54H54N2O5
Molecular Weight811.03 g/mol
Exact Mass810.40
IUPAC Name(17R,28R)-16,29-dibenzyl-17,28-diphenyl-2,5,8,19,26-pentaoxa-16,29-diazatricyclo[29.4.0.09,14]pentatriaconta-1(35),9,11,13,31,33-hexaen-21,23-diyne
SMILESC1#CCOC[C@@H](c2ccccc2)N(Cc2ccccc2)Cc2ccccc2OCCOCCOc2ccccc2CN(Cc2ccccc2)[C@H](c2ccccc2)COCC#C1
InChIInChI=1S/C54H54N2O5/c1-2-20-34-59-44-52(48-27-13-6-14-28-48)56(40-46-23-9-4-10-24-46)42-50-30-16-18-32-54(50)61-38-36-57-35-37-60-53-31-17-15-29-49(53)41-55(39-45-21-7-3-8-22-45)51(43-58-33-19-1)47-25-11-5-12-26-47/h3-18,21-32,51-52H,33-44H2/t51-,52-/m0/s1
InChIKeyOBJMQFNSAHEEKI-XWQGWOARSA-N
XLogP9.70
TPSA52.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.03
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (17R,28R)-16,29-dibenzyl-17,28-diphenyl-2,5,8,19,26-pentaoxa-16,29-diazatricyclo[29.4.0.09,14]pentatriaconta-1(35),9,11,13,31,33-hexaen-21,23-diyne with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17R,28R)-16,29-dibenzyl-17,28-diphenyl-2,5,8,19,26-pentaoxa-16,29-diazatricyclo[29.4.0.09,14]pentatriaconta-1(35),9,11,13,31,33-hexaen-21,23-diyne?
The IUPAC name of (17R,28R)-16,29-dibenzyl-17,28-diphenyl-2,5,8,19,26-pentaoxa-16,29-diazatricyclo[29.4.0.09,14]pentatriaconta-1(35),9,11,13,31,33-hexaen-21,23-diyne (CID 135031137) is (17R,28R)-16,29-dibenzyl-17,28-diphenyl-2,5,8,19,26-pentaoxa-16,29-diazatricyclo[29.4.0.09,14]pentatriaconta-1(35),9,11,13,31,33-hexaen-21,23-diyne.
What is the SMILES notation for (17R,28R)-16,29-dibenzyl-17,28-diphenyl-2,5,8,19,26-pentaoxa-16,29-diazatricyclo[29.4.0.09,14]pentatriaconta-1(35),9,11,13,31,33-hexaen-21,23-diyne?
The canonical SMILES for (17R,28R)-16,29-dibenzyl-17,28-diphenyl-2,5,8,19,26-pentaoxa-16,29-diazatricyclo[29.4.0.09,14]pentatriaconta-1(35),9,11,13,31,33-hexaen-21,23-diyne is C1#CCOC[C@@H](c2ccccc2)N(Cc2ccccc2)Cc2ccccc2OCCOCCOc2ccccc2CN(Cc2ccccc2)[C@H](c2ccccc2)COCC#C1.
What is the InChIKey of (17R,28R)-16,29-dibenzyl-17,28-diphenyl-2,5,8,19,26-pentaoxa-16,29-diazatricyclo[29.4.0.09,14]pentatriaconta-1(35),9,11,13,31,33-hexaen-21,23-diyne?
The InChIKey is OBJMQFNSAHEEKI-XWQGWOARSA-N. The full InChI is InChI=1S/C54H54N2O5/c1-2-20-34-59-44-52(48-27-13-6-14-28-48)56(40-46-23-9-4-10-24-46)42-50-30-16-18-32-54(50)61-38-36-57-35-37-60-53-31-17-15-29-49(53)41-55(39-45-21-7-3-8-22-45)51(43-58-33-19-1)47-25-11-5-12-26-47/h3-18,21-32,51-52H,33-44H2/t51-,52-/m0/s1.
What are the key properties of (17R,28R)-16,29-dibenzyl-17,28-diphenyl-2,5,8,19,26-pentaoxa-16,29-diazatricyclo[29.4.0.09,14]pentatriaconta-1(35),9,11,13,31,33-hexaen-21,23-diyne?
(17R,28R)-16,29-dibenzyl-17,28-diphenyl-2,5,8,19,26-pentaoxa-16,29-diazatricyclo[29.4.0.09,14]pentatriaconta-1(35),9,11,13,31,33-hexaen-21,23-diyne has a molecular weight of 811.03 g/mol, XLogP of 9.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (17R,28R)-16,29-dibenzyl-17,28-diphenyl-2,5,8,19,26-pentaoxa-16,29-diazatricyclo[29.4.0.09,14]pentatriaconta-1(35),9,11,13,31,33-hexaen-21,23-diyne is sourced from PubChem (CID 135031137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).