38,40-dimethyl-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;ethane

C36H28N8 — CID 158801434

IUPAC38,40-dimethyl-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;ethane
SMILESCC.Cn1c2nc3nc(nc4c5ccccc5c(nc5nc(nc1c1ccccc12)-c1ccccc1-5)n4C)-c1ccccc1-3
InChIInChI=1S/C34H22N8.C2H6/c1-41-31-23-15-7-8-16-24(23)32(41)38-28-20-12-4-6-14-22(20)30(36-28)40-34-26-18-10-9-17-25(26)33(42(34)2)39-29-21-13-5-3-11-19(21)27(35-29)37-31;1-2/h3-18H,1-2H3;1-2H3/b37-27-,37-31-,38-28-,38-32-,39-29-,39-33-,40-30-,40-34-;
InChIKeyITNNUCMRKWUHOD-XUUDLGNYSA-N
MW572.68 g/mol
LogP7.92
Rot. Bonds

About 38,40-dimethyl-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;ethane

38,40-dimethyl-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;ethane (PubChem CID 158801434) has the molecular formula C36H28N8 and a molecular weight of 572.68 g/mol. Its IUPAC name is 38,40-dimethyl-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;ethane.

Molecular Properties

Compound Name38,40-dimethyl-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;ethane
PubChem CID158801434
Molecular FormulaC36H28N8
Molecular Weight572.68 g/mol
Exact Mass572.24
IUPAC Name38,40-dimethyl-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;ethane
SMILESCC.Cn1c2nc3nc(nc4c5ccccc5c(nc5nc(nc1c1ccccc12)-c1ccccc1-5)n4C)-c1ccccc1-3
InChIInChI=1S/C34H22N8.C2H6/c1-41-31-23-15-7-8-16-24(23)32(41)38-28-20-12-4-6-14-22(20)30(36-28)40-34-26-18-10-9-17-25(26)33(42(34)2)39-29-21-13-5-3-11-19(21)27(35-29)37-31;1-2/h3-18H,1-2H3;1-2H3/b37-27-,37-31-,38-28-,38-32-,39-29-,39-33-,40-30-,40-34-;
InChIKeyITNNUCMRKWUHOD-XUUDLGNYSA-N
XLogP7.92
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.68
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 38,40-dimethyl-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;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 38,40-dimethyl-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;ethane?
The IUPAC name of 38,40-dimethyl-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;ethane (CID 158801434) is 38,40-dimethyl-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;ethane.
What is the SMILES notation for 38,40-dimethyl-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;ethane?
The canonical SMILES for 38,40-dimethyl-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;ethane is CC.Cn1c2nc3nc(nc4c5ccccc5c(nc5nc(nc1c1ccccc12)-c1ccccc1-5)n4C)-c1ccccc1-3.
What is the InChIKey of 38,40-dimethyl-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;ethane?
The InChIKey is ITNNUCMRKWUHOD-XUUDLGNYSA-N. The full InChI is InChI=1S/C34H22N8.C2H6/c1-41-31-23-15-7-8-16-24(23)32(41)38-28-20-12-4-6-14-22(20)30(36-28)40-34-26-18-10-9-17-25(26)33(42(34)2)39-29-21-13-5-3-11-19(21)27(35-29)37-31;1-2/h3-18H,1-2H3;1-2H3/b37-27-,37-31-,38-28-,38-32-,39-29-,39-33-,40-30-,40-34-;.
What are the key properties of 38,40-dimethyl-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;ethane?
38,40-dimethyl-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;ethane has a molecular weight of 572.68 g/mol, XLogP of 7.92, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 38,40-dimethyl-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;ethane is sourced from PubChem (CID 158801434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).