2,5,11,17,20,23,29,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene

C28H14N12 — CID 136992903

IUPAC2,5,11,17,20,23,29,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
SMILESc1cnc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccnc41)-c1ncccc1-3)c1cccnc21
InChIInChI=1S/C28H14N12/c1-5-13-17(29-9-1)25-35-21(13)33-22-14-6-2-10-30-18(14)27(36-22)40-28-20-16(8-4-12-32-20)24(38-28)34-23-15-7-3-11-31-19(15)26(37-23)39-25/h1-12H,(H2,33,34,35,36,37,38,39,40)
InChIKeyUPYHUEBBDBXTKG-UHFFFAOYSA-N
MW518.50 g/mol
LogP4.45
Rot. Bonds

About 2,5,11,17,20,23,29,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene

2,5,11,17,20,23,29,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene (PubChem CID 136992903) has the molecular formula C28H14N12 and a molecular weight of 518.50 g/mol. Its IUPAC name is 2,5,11,17,20,23,29,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene.

Molecular Properties

Compound Name2,5,11,17,20,23,29,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
PubChem CID136992903
Molecular FormulaC28H14N12
Molecular Weight518.50 g/mol
Exact Mass518.15
IUPAC Name2,5,11,17,20,23,29,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
SMILESc1cnc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccnc41)-c1ncccc1-3)c1cccnc21
InChIInChI=1S/C28H14N12/c1-5-13-17(29-9-1)25-35-21(13)33-22-14-6-2-10-30-18(14)27(36-22)40-28-20-16(8-4-12-32-20)24(38-28)34-23-15-7-3-11-31-19(15)26(37-23)39-25/h1-12H,(H2,33,34,35,36,37,38,39,40)
InChIKeyUPYHUEBBDBXTKG-UHFFFAOYSA-N
XLogP4.45
TPSA160.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.50
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2,5,11,17,20,23,29,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5,11,17,20,23,29,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
The IUPAC name of 2,5,11,17,20,23,29,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene (CID 136992903) is 2,5,11,17,20,23,29,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene.
What is the SMILES notation for 2,5,11,17,20,23,29,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
The canonical SMILES for 2,5,11,17,20,23,29,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene is c1cnc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccnc41)-c1ncccc1-3)c1cccnc21.
What is the InChIKey of 2,5,11,17,20,23,29,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
The InChIKey is UPYHUEBBDBXTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14N12/c1-5-13-17(29-9-1)25-35-21(13)33-22-14-6-2-10-30-18(14)27(36-22)40-28-20-16(8-4-12-32-20)24(38-28)34-23-15-7-3-11-31-19(15)26(37-23)39-25/h1-12H,(H2,33,34,35,36,37,38,39,40).
What are the key properties of 2,5,11,17,20,23,29,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
2,5,11,17,20,23,29,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene has a molecular weight of 518.50 g/mol, XLogP of 4.45, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,11,17,20,23,29,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene is sourced from PubChem (CID 136992903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).