2,6,11,20,25,29,37,38,39,40-decazanonacyclo[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(27),23,25,28,30(37),31,33,35-nonadecaene

C30H16N10 — CID 136861344

IUPAC2,6,11,20,25,29,37,38,39,40-decazanonacyclo[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(27),23,25,28,30(37),31,33,35-nonadecaene
SMILESc1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccncc41)-c1ccccc1-3)c1cnccc21
InChIInChI=1S/C30H16N10/c1-2-6-16-15(5-1)23-33-24(16)36-28-20-10-12-32-14-22(20)30(40-28)38-26-18-8-4-3-7-17(18)25(34-26)37-29-21-13-31-11-9-19(21)27(35-23)39-29/h1-14H,(H2,33,34,35,36,37,38,39,40)
InChIKeyHSHKLZPWNJMWQO-UHFFFAOYSA-N
MW516.53 g/mol
LogP5.66
Rot. Bonds

About 2,6,11,20,25,29,37,38,39,40-decazanonacyclo[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(27),23,25,28,30(37),31,33,35-nonadecaene

2,6,11,20,25,29,37,38,39,40-decazanonacyclo[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(27),23,25,28,30(37),31,33,35-nonadecaene (PubChem CID 136861344) has the molecular formula C30H16N10 and a molecular weight of 516.53 g/mol. Its IUPAC name is 2,6,11,20,25,29,37,38,39,40-decazanonacyclo[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(27),23,25,28,30(37),31,33,35-nonadecaene.

Molecular Properties

Compound Name2,6,11,20,25,29,37,38,39,40-decazanonacyclo[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(27),23,25,28,30(37),31,33,35-nonadecaene
PubChem CID136861344
Molecular FormulaC30H16N10
Molecular Weight516.53 g/mol
Exact Mass516.16
IUPAC Name2,6,11,20,25,29,37,38,39,40-decazanonacyclo[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(27),23,25,28,30(37),31,33,35-nonadecaene
SMILESc1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccncc41)-c1ccccc1-3)c1cnccc21
InChIInChI=1S/C30H16N10/c1-2-6-16-15(5-1)23-33-24(16)36-28-20-10-12-32-14-22(20)30(40-28)38-26-18-8-4-3-7-17(18)25(34-26)37-29-21-13-31-11-9-19(21)27(35-23)39-29/h1-14H,(H2,33,34,35,36,37,38,39,40)
InChIKeyHSHKLZPWNJMWQO-UHFFFAOYSA-N
XLogP5.66
TPSA134.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.53
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2,6,11,20,25,29,37,38,39,40-decazanonacyclo[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(27),23,25,28,30(37),31,33,35-nonadecaene with MolForge

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Related Compounds

2,6,11,15,20,25,29,37,38,39,40-undecazanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene
CID 163414252
2,11,20,29,43,44,45,46-octazadecacyclo[28.12.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36.037,42]hexatetraconta-1,3,5,7,9,11,13,15,17,19(45),20,22,24,26,28,30(43),31,33,35,37,39,41-docosaene
CID 177490392
barium(2+);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 135813649
nickel(2+);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 135761773
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;hydrate
CID 135752736
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;pyridine
CID 135815811
iodozinc(1+);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 135823928
chlorozinc(1+);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 135823927
2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene
CID 136679731
6,7-dipyridin-3-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 135528584
24,25-dipyridin-3-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene
CID 10190723
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;pyridin-1-ium
CID 135767924

Frequently Asked Questions

What is the IUPAC name of 2,6,11,20,25,29,37,38,39,40-decazanonacyclo[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(27),23,25,28,30(37),31,33,35-nonadecaene?
The IUPAC name of 2,6,11,20,25,29,37,38,39,40-decazanonacyclo[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(27),23,25,28,30(37),31,33,35-nonadecaene (CID 136861344) is 2,6,11,20,25,29,37,38,39,40-decazanonacyclo[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(27),23,25,28,30(37),31,33,35-nonadecaene.
What is the SMILES notation for 2,6,11,20,25,29,37,38,39,40-decazanonacyclo[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(27),23,25,28,30(37),31,33,35-nonadecaene?
The canonical SMILES for 2,6,11,20,25,29,37,38,39,40-decazanonacyclo[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(27),23,25,28,30(37),31,33,35-nonadecaene is c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccncc41)-c1ccccc1-3)c1cnccc21.
What is the InChIKey of 2,6,11,20,25,29,37,38,39,40-decazanonacyclo[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(27),23,25,28,30(37),31,33,35-nonadecaene?
The InChIKey is HSHKLZPWNJMWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16N10/c1-2-6-16-15(5-1)23-33-24(16)36-28-20-10-12-32-14-22(20)30(40-28)38-26-18-8-4-3-7-17(18)25(34-26)37-29-21-13-31-11-9-19(21)27(35-23)39-29/h1-14H,(H2,33,34,35,36,37,38,39,40).
What are the key properties of 2,6,11,20,25,29,37,38,39,40-decazanonacyclo[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(27),23,25,28,30(37),31,33,35-nonadecaene?
2,6,11,20,25,29,37,38,39,40-decazanonacyclo[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(27),23,25,28,30(37),31,33,35-nonadecaene has a molecular weight of 516.53 g/mol, XLogP of 5.66, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,11,20,25,29,37,38,39,40-decazanonacyclo[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(27),23,25,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 136861344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).