38-methyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene

C33H20N8 — CID 20654796

IUPAC38-methyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene
SMILESCn1c2nc3nc(nc4[nH]c(nc5nc(nc1c1ccccc12)-c1ccccc1-5)c1ccccc41)-c1ccccc1-3
InChIInChI=1S/C33H20N8/c1-41-32-24-16-8-9-17-25(24)33(41)40-31-23-15-7-5-13-21(23)29(38-31)36-27-19-11-3-2-10-18(19)26(34-27)35-28-20-12-4-6-14-22(20)30(37-28)39-32/h2-17H,1H3,(H,34,35,36,37,38,39,40)
InChIKeyYRMUFSXHDFEDKG-UHFFFAOYSA-N
MW528.58 g/mol
LogP6.88
Rot. Bonds

About 38-methyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene

38-methyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene (PubChem CID 20654796) has the molecular formula C33H20N8 and a molecular weight of 528.58 g/mol. Its IUPAC name is 38-methyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene.

Molecular Properties

Compound Name38-methyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene
PubChem CID20654796
Molecular FormulaC33H20N8
Molecular Weight528.58 g/mol
Exact Mass528.18
IUPAC Name38-methyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene
SMILESCn1c2nc3nc(nc4[nH]c(nc5nc(nc1c1ccccc12)-c1ccccc1-5)c1ccccc41)-c1ccccc1-3
InChIInChI=1S/C33H20N8/c1-41-32-24-16-8-9-17-25(24)33(41)40-31-23-15-7-5-13-21(23)29(38-31)36-27-19-11-3-2-10-18(19)26(34-27)35-28-20-12-4-6-14-22(20)30(37-28)39-32/h2-17H,1H3,(H,34,35,36,37,38,39,40)
InChIKeyYRMUFSXHDFEDKG-UHFFFAOYSA-N
XLogP6.88
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 38-methyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 38-methyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene?
The IUPAC name of 38-methyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene (CID 20654796) is 38-methyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene.
What is the SMILES notation for 38-methyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene?
The canonical SMILES for 38-methyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene is Cn1c2nc3nc(nc4[nH]c(nc5nc(nc1c1ccccc12)-c1ccccc1-5)c1ccccc41)-c1ccccc1-3.
What is the InChIKey of 38-methyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene?
The InChIKey is YRMUFSXHDFEDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N8/c1-41-32-24-16-8-9-17-25(24)33(41)40-31-23-15-7-5-13-21(23)29(38-31)36-27-19-11-3-2-10-18(19)26(34-27)35-28-20-12-4-6-14-22(20)30(37-28)39-32/h2-17H,1H3,(H,34,35,36,37,38,39,40).
What are the key properties of 38-methyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene?
38-methyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene has a molecular weight of 528.58 g/mol, XLogP of 6.88, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 38-methyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene is sourced from PubChem (CID 20654796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).