6,7-di(propan-2-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

C38H30N8O2 — CID 137303744

IUPAC6,7-di(propan-2-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
SMILESCC(C)Oc1cc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2cc1OC(C)C)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4
InChIInChI=1S/C38H30N8O2/c1-19(2)47-29-17-27-28(18-30(29)48-20(3)4)38-45-36-26-16-10-8-14-24(26)34(43-36)41-32-22-12-6-5-11-21(22)31(39-32)40-33-23-13-7-9-15-25(23)35(42-33)44-37(27)46-38/h5-20H,1-4H3,(H2,39,40,41,42,43,44,45,46)
InChIKeyLJIPDTBULSBILS-UHFFFAOYSA-N
MW630.71 g/mol
LogP8.44
Rot. Bonds4

About 6,7-di(propan-2-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

6,7-di(propan-2-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (PubChem CID 137303744) has the molecular formula C38H30N8O2 and a molecular weight of 630.71 g/mol. Its IUPAC name is 6,7-di(propan-2-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

Compound Name6,7-di(propan-2-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
PubChem CID137303744
Molecular FormulaC38H30N8O2
Molecular Weight630.71 g/mol
Exact Mass630.25
IUPAC Name6,7-di(propan-2-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
SMILESCC(C)Oc1cc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2cc1OC(C)C)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4
InChIInChI=1S/C38H30N8O2/c1-19(2)47-29-17-27-28(18-30(29)48-20(3)4)38-45-36-26-16-10-8-14-24(26)34(43-36)41-32-22-12-6-5-11-21(22)31(39-32)40-33-23-13-7-9-15-25(23)35(42-33)44-37(27)46-38/h5-20H,1-4H3,(H2,39,40,41,42,43,44,45,46)
InChIKeyLJIPDTBULSBILS-UHFFFAOYSA-N
XLogP8.44
TPSA127.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.71
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6,7-di(propan-2-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-di(propan-2-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The IUPAC name of 6,7-di(propan-2-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (CID 137303744) is 6,7-di(propan-2-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.
What is the SMILES notation for 6,7-di(propan-2-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The canonical SMILES for 6,7-di(propan-2-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is CC(C)Oc1cc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2cc1OC(C)C)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4.
What is the InChIKey of 6,7-di(propan-2-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The InChIKey is LJIPDTBULSBILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N8O2/c1-19(2)47-29-17-27-28(18-30(29)48-20(3)4)38-45-36-26-16-10-8-14-24(26)34(43-36)41-32-22-12-6-5-11-21(22)31(39-32)40-33-23-13-7-9-15-25(23)35(42-33)44-37(27)46-38/h5-20H,1-4H3,(H2,39,40,41,42,43,44,45,46).
What are the key properties of 6,7-di(propan-2-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
6,7-di(propan-2-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene has a molecular weight of 630.71 g/mol, XLogP of 8.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-di(propan-2-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 137303744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).