2,2-diethyl-15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene

C35H42N4O5 — CID 102307449

IUPAC2,2-diethyl-15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene
SMILESCCC1(CC)c2ccc([nH]2)/C=N\c2ccccc2OCCOCCOCCOCCOc2ccccc2/N=C/c2ccc1[nH]2
InChIInChI=1S/C35H42N4O5/c1-3-35(4-2)33-15-13-27(38-33)25-36-29-9-5-7-11-31(29)43-23-21-41-19-17-40-18-20-42-22-24-44-32-12-8-6-10-30(32)37-26-28-14-16-34(35)39-28/h5-16,25-26,38-39H,3-4,17-24H2,1-2H3/b36-25-,37-26+
InChIKeyWGMBYGYIQPTQFY-BZFHFVERSA-N
MW598.74 g/mol
LogP6.77
Rot. Bonds2

About 2,2-diethyl-15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene

2,2-diethyl-15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene (PubChem CID 102307449) has the molecular formula C35H42N4O5 and a molecular weight of 598.74 g/mol. Its IUPAC name is 2,2-diethyl-15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene.

Molecular Properties

Compound Name2,2-diethyl-15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene
PubChem CID102307449
Molecular FormulaC35H42N4O5
Molecular Weight598.74 g/mol
Exact Mass598.32
IUPAC Name2,2-diethyl-15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene
SMILESCCC1(CC)c2ccc([nH]2)/C=N\c2ccccc2OCCOCCOCCOCCOc2ccccc2/N=C/c2ccc1[nH]2
InChIInChI=1S/C35H42N4O5/c1-3-35(4-2)33-15-13-27(38-33)25-36-29-9-5-7-11-31(29)43-23-21-41-19-17-40-18-20-42-22-24-44-32-12-8-6-10-30(32)37-26-28-14-16-34(35)39-28/h5-16,25-26,38-39H,3-4,17-24H2,1-2H3/b36-25-,37-26+
InChIKeyWGMBYGYIQPTQFY-BZFHFVERSA-N
XLogP6.77
TPSA102.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.74
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2,2-diethyl-15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene?
The IUPAC name of 2,2-diethyl-15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene (CID 102307449) is 2,2-diethyl-15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene.
What is the SMILES notation for 2,2-diethyl-15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene?
The canonical SMILES for 2,2-diethyl-15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene is CCC1(CC)c2ccc([nH]2)/C=N\c2ccccc2OCCOCCOCCOCCOc2ccccc2/N=C/c2ccc1[nH]2.
What is the InChIKey of 2,2-diethyl-15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene?
The InChIKey is WGMBYGYIQPTQFY-BZFHFVERSA-N. The full InChI is InChI=1S/C35H42N4O5/c1-3-35(4-2)33-15-13-27(38-33)25-36-29-9-5-7-11-31(29)43-23-21-41-19-17-40-18-20-42-22-24-44-32-12-8-6-10-30(32)37-26-28-14-16-34(35)39-28/h5-16,25-26,38-39H,3-4,17-24H2,1-2H3/b36-25-,37-26+.
What are the key properties of 2,2-diethyl-15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene?
2,2-diethyl-15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene has a molecular weight of 598.74 g/mol, XLogP of 6.77, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene is sourced from PubChem (CID 102307449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).