47,47-dimethyl-10,13,16,19,32,35,38,41-octaoxa-2,3,24,25-tetrazahexacyclo[40.2.2.220,23.16,28.04,9.026,31]nonatetraconta-1(45),2,4(9),5,7,20(49),21,23(48),24,26(31),27,29,42(46),43-tetradecaene

C39H44N4O8 — CID 102323264

IUPAC47,47-dimethyl-10,13,16,19,32,35,38,41-octaoxa-2,3,24,25-tetrazahexacyclo[40.2.2.220,23.16,28.04,9.026,31]nonatetraconta-1(45),2,4(9),5,7,20(49),21,23(48),24,26(31),27,29,42(46),43-tetradecaene
SMILESCC1(C)c2ccc3c(c2)/N=N\c2ccc(cc2)OCCOCCOCCOc2ccc1cc2/N=N/c1ccc(cc1)OCCOCCOCCO3
InChIInChI=1S/C39H44N4O8/c1-39(2)29-3-13-37-35(27-29)42-40-31-5-9-33(10-6-31)48-24-20-45-16-18-47-22-26-51-38-14-4-30(39)28-36(38)43-41-32-7-11-34(12-8-32)49-23-19-44-15-17-46-21-25-50-37/h3-14,27-28H,15-26H2,1-2H3/b42-40-,43-41+
InChIKeyWDHDMIZDEGYJBL-IXGCDMPMSA-N
MW696.80 g/mol
LogP8.45
Rot. Bonds

About 47,47-dimethyl-10,13,16,19,32,35,38,41-octaoxa-2,3,24,25-tetrazahexacyclo[40.2.2.220,23.16,28.04,9.026,31]nonatetraconta-1(45),2,4(9),5,7,20(49),21,23(48),24,26(31),27,29,42(46),43-tetradecaene

47,47-dimethyl-10,13,16,19,32,35,38,41-octaoxa-2,3,24,25-tetrazahexacyclo[40.2.2.220,23.16,28.04,9.026,31]nonatetraconta-1(45),2,4(9),5,7,20(49),21,23(48),24,26(31),27,29,42(46),43-tetradecaene (PubChem CID 102323264) has the molecular formula C39H44N4O8 and a molecular weight of 696.80 g/mol. Its IUPAC name is 47,47-dimethyl-10,13,16,19,32,35,38,41-octaoxa-2,3,24,25-tetrazahexacyclo[40.2.2.220,23.16,28.04,9.026,31]nonatetraconta-1(45),2,4(9),5,7,20(49),21,23(48),24,26(31),27,29,42(46),43-tetradecaene.

Molecular Properties

Compound Name47,47-dimethyl-10,13,16,19,32,35,38,41-octaoxa-2,3,24,25-tetrazahexacyclo[40.2.2.220,23.16,28.04,9.026,31]nonatetraconta-1(45),2,4(9),5,7,20(49),21,23(48),24,26(31),27,29,42(46),43-tetradecaene
PubChem CID102323264
Molecular FormulaC39H44N4O8
Molecular Weight696.80 g/mol
Exact Mass696.32
IUPAC Name47,47-dimethyl-10,13,16,19,32,35,38,41-octaoxa-2,3,24,25-tetrazahexacyclo[40.2.2.220,23.16,28.04,9.026,31]nonatetraconta-1(45),2,4(9),5,7,20(49),21,23(48),24,26(31),27,29,42(46),43-tetradecaene
SMILESCC1(C)c2ccc3c(c2)/N=N\c2ccc(cc2)OCCOCCOCCOc2ccc1cc2/N=N/c1ccc(cc1)OCCOCCOCCO3
InChIInChI=1S/C39H44N4O8/c1-39(2)29-3-13-37-35(27-29)42-40-31-5-9-33(10-6-31)48-24-20-45-16-18-47-22-26-51-38-14-4-30(39)28-36(38)43-41-32-7-11-34(12-8-32)49-23-19-44-15-17-46-21-25-50-37/h3-14,27-28H,15-26H2,1-2H3/b42-40-,43-41+
InChIKeyWDHDMIZDEGYJBL-IXGCDMPMSA-N
XLogP8.45
TPSA123.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.80
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 47,47-dimethyl-10,13,16,19,32,35,38,41-octaoxa-2,3,24,25-tetrazahexacyclo[40.2.2.220,23.16,28.04,9.026,31]nonatetraconta-1(45),2,4(9),5,7,20(49),21,23(48),24,26(31),27,29,42(46),43-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 47,47-dimethyl-10,13,16,19,32,35,38,41-octaoxa-2,3,24,25-tetrazahexacyclo[40.2.2.220,23.16,28.04,9.026,31]nonatetraconta-1(45),2,4(9),5,7,20(49),21,23(48),24,26(31),27,29,42(46),43-tetradecaene?
The IUPAC name of 47,47-dimethyl-10,13,16,19,32,35,38,41-octaoxa-2,3,24,25-tetrazahexacyclo[40.2.2.220,23.16,28.04,9.026,31]nonatetraconta-1(45),2,4(9),5,7,20(49),21,23(48),24,26(31),27,29,42(46),43-tetradecaene (CID 102323264) is 47,47-dimethyl-10,13,16,19,32,35,38,41-octaoxa-2,3,24,25-tetrazahexacyclo[40.2.2.220,23.16,28.04,9.026,31]nonatetraconta-1(45),2,4(9),5,7,20(49),21,23(48),24,26(31),27,29,42(46),43-tetradecaene.
What is the SMILES notation for 47,47-dimethyl-10,13,16,19,32,35,38,41-octaoxa-2,3,24,25-tetrazahexacyclo[40.2.2.220,23.16,28.04,9.026,31]nonatetraconta-1(45),2,4(9),5,7,20(49),21,23(48),24,26(31),27,29,42(46),43-tetradecaene?
The canonical SMILES for 47,47-dimethyl-10,13,16,19,32,35,38,41-octaoxa-2,3,24,25-tetrazahexacyclo[40.2.2.220,23.16,28.04,9.026,31]nonatetraconta-1(45),2,4(9),5,7,20(49),21,23(48),24,26(31),27,29,42(46),43-tetradecaene is CC1(C)c2ccc3c(c2)/N=N\c2ccc(cc2)OCCOCCOCCOc2ccc1cc2/N=N/c1ccc(cc1)OCCOCCOCCO3.
What is the InChIKey of 47,47-dimethyl-10,13,16,19,32,35,38,41-octaoxa-2,3,24,25-tetrazahexacyclo[40.2.2.220,23.16,28.04,9.026,31]nonatetraconta-1(45),2,4(9),5,7,20(49),21,23(48),24,26(31),27,29,42(46),43-tetradecaene?
The InChIKey is WDHDMIZDEGYJBL-IXGCDMPMSA-N. The full InChI is InChI=1S/C39H44N4O8/c1-39(2)29-3-13-37-35(27-29)42-40-31-5-9-33(10-6-31)48-24-20-45-16-18-47-22-26-51-38-14-4-30(39)28-36(38)43-41-32-7-11-34(12-8-32)49-23-19-44-15-17-46-21-25-50-37/h3-14,27-28H,15-26H2,1-2H3/b42-40-,43-41+.
What are the key properties of 47,47-dimethyl-10,13,16,19,32,35,38,41-octaoxa-2,3,24,25-tetrazahexacyclo[40.2.2.220,23.16,28.04,9.026,31]nonatetraconta-1(45),2,4(9),5,7,20(49),21,23(48),24,26(31),27,29,42(46),43-tetradecaene?
47,47-dimethyl-10,13,16,19,32,35,38,41-octaoxa-2,3,24,25-tetrazahexacyclo[40.2.2.220,23.16,28.04,9.026,31]nonatetraconta-1(45),2,4(9),5,7,20(49),21,23(48),24,26(31),27,29,42(46),43-tetradecaene has a molecular weight of 696.80 g/mol, XLogP of 8.45, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 47,47-dimethyl-10,13,16,19,32,35,38,41-octaoxa-2,3,24,25-tetrazahexacyclo[40.2.2.220,23.16,28.04,9.026,31]nonatetraconta-1(45),2,4(9),5,7,20(49),21,23(48),24,26(31),27,29,42(46),43-tetradecaene is sourced from PubChem (CID 102323264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).