5,29,34-trioxa-13,17,21,42-tetrazahexacyclo[15.15.13.13,31.06,11.023,28.035,40]hexatetraconta-1(32),2,6,8,10,23,25,27,31(46),35,37,39-dodecaene

C39H48N4O3 — CID 102003064

IUPAC5,29,34-trioxa-13,17,21,42-tetrazahexacyclo[15.15.13.13,31.06,11.023,28.035,40]hexatetraconta-1(32),2,6,8,10,23,25,27,31(46),35,37,39-dodecaene
SMILESc1ccc2c(c1)CNCCCN1CCCNCc3ccccc3OCc3cc(cc(c3)COc3ccccc3CNCCC1)CO2
InChIInChI=1S/C39H48N4O3/c1-4-13-37-34(10-1)25-40-16-7-19-43-20-8-17-41-26-35-11-2-5-14-38(35)45-29-32-22-31(28-44-37)23-33(24-32)30-46-39-15-6-3-12-36(39)27-42-18-9-21-43/h1-6,10-15,22-24,40-42H,7-9,16-21,25-30H2
InChIKeyUWYLMDKTDKUHBF-UHFFFAOYSA-N
MW620.84 g/mol
LogP6.19
Rot. Bonds

About 5,29,34-trioxa-13,17,21,42-tetrazahexacyclo[15.15.13.13,31.06,11.023,28.035,40]hexatetraconta-1(32),2,6,8,10,23,25,27,31(46),35,37,39-dodecaene

5,29,34-trioxa-13,17,21,42-tetrazahexacyclo[15.15.13.13,31.06,11.023,28.035,40]hexatetraconta-1(32),2,6,8,10,23,25,27,31(46),35,37,39-dodecaene (PubChem CID 102003064) has the molecular formula C39H48N4O3 and a molecular weight of 620.84 g/mol. Its IUPAC name is 5,29,34-trioxa-13,17,21,42-tetrazahexacyclo[15.15.13.13,31.06,11.023,28.035,40]hexatetraconta-1(32),2,6,8,10,23,25,27,31(46),35,37,39-dodecaene.

Molecular Properties

Compound Name5,29,34-trioxa-13,17,21,42-tetrazahexacyclo[15.15.13.13,31.06,11.023,28.035,40]hexatetraconta-1(32),2,6,8,10,23,25,27,31(46),35,37,39-dodecaene
PubChem CID102003064
Molecular FormulaC39H48N4O3
Molecular Weight620.84 g/mol
Exact Mass620.37
IUPAC Name5,29,34-trioxa-13,17,21,42-tetrazahexacyclo[15.15.13.13,31.06,11.023,28.035,40]hexatetraconta-1(32),2,6,8,10,23,25,27,31(46),35,37,39-dodecaene
SMILESc1ccc2c(c1)CNCCCN1CCCNCc3ccccc3OCc3cc(cc(c3)COc3ccccc3CNCCC1)CO2
InChIInChI=1S/C39H48N4O3/c1-4-13-37-34(10-1)25-40-16-7-19-43-20-8-17-41-26-35-11-2-5-14-38(35)45-29-32-22-31(28-44-37)23-33(24-32)30-46-39-15-6-3-12-36(39)27-42-18-9-21-43/h1-6,10-15,22-24,40-42H,7-9,16-21,25-30H2
InChIKeyUWYLMDKTDKUHBF-UHFFFAOYSA-N
XLogP6.19
TPSA67.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.84
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5,29,34-trioxa-13,17,21,42-tetrazahexacyclo[15.15.13.13,31.06,11.023,28.035,40]hexatetraconta-1(32),2,6,8,10,23,25,27,31(46),35,37,39-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,29,34-trioxa-13,17,21,42-tetrazahexacyclo[15.15.13.13,31.06,11.023,28.035,40]hexatetraconta-1(32),2,6,8,10,23,25,27,31(46),35,37,39-dodecaene?
The IUPAC name of 5,29,34-trioxa-13,17,21,42-tetrazahexacyclo[15.15.13.13,31.06,11.023,28.035,40]hexatetraconta-1(32),2,6,8,10,23,25,27,31(46),35,37,39-dodecaene (CID 102003064) is 5,29,34-trioxa-13,17,21,42-tetrazahexacyclo[15.15.13.13,31.06,11.023,28.035,40]hexatetraconta-1(32),2,6,8,10,23,25,27,31(46),35,37,39-dodecaene.
What is the SMILES notation for 5,29,34-trioxa-13,17,21,42-tetrazahexacyclo[15.15.13.13,31.06,11.023,28.035,40]hexatetraconta-1(32),2,6,8,10,23,25,27,31(46),35,37,39-dodecaene?
The canonical SMILES for 5,29,34-trioxa-13,17,21,42-tetrazahexacyclo[15.15.13.13,31.06,11.023,28.035,40]hexatetraconta-1(32),2,6,8,10,23,25,27,31(46),35,37,39-dodecaene is c1ccc2c(c1)CNCCCN1CCCNCc3ccccc3OCc3cc(cc(c3)COc3ccccc3CNCCC1)CO2.
What is the InChIKey of 5,29,34-trioxa-13,17,21,42-tetrazahexacyclo[15.15.13.13,31.06,11.023,28.035,40]hexatetraconta-1(32),2,6,8,10,23,25,27,31(46),35,37,39-dodecaene?
The InChIKey is UWYLMDKTDKUHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N4O3/c1-4-13-37-34(10-1)25-40-16-7-19-43-20-8-17-41-26-35-11-2-5-14-38(35)45-29-32-22-31(28-44-37)23-33(24-32)30-46-39-15-6-3-12-36(39)27-42-18-9-21-43/h1-6,10-15,22-24,40-42H,7-9,16-21,25-30H2.
What are the key properties of 5,29,34-trioxa-13,17,21,42-tetrazahexacyclo[15.15.13.13,31.06,11.023,28.035,40]hexatetraconta-1(32),2,6,8,10,23,25,27,31(46),35,37,39-dodecaene?
5,29,34-trioxa-13,17,21,42-tetrazahexacyclo[15.15.13.13,31.06,11.023,28.035,40]hexatetraconta-1(32),2,6,8,10,23,25,27,31(46),35,37,39-dodecaene has a molecular weight of 620.84 g/mol, XLogP of 6.19, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,29,34-trioxa-13,17,21,42-tetrazahexacyclo[15.15.13.13,31.06,11.023,28.035,40]hexatetraconta-1(32),2,6,8,10,23,25,27,31(46),35,37,39-dodecaene is sourced from PubChem (CID 102003064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).