1,4,40-triazapentadecacyclo[26.14.1.16,9.18,13.131,34.133,38.02,15.05,14.08,11.016,43.017,26.020,25.029,42.030,39.033,36]heptatetraconta-2,4,14,16(43),17(26),20,22,24,27,29,39,41-dodecaene

C44H39N3 — CID 167116400

IUPAC1,4,40-triazapentadecacyclo[26.14.1.16,9.18,13.131,34.133,38.02,15.05,14.08,11.016,43.017,26.020,25.029,42.030,39.033,36]heptatetraconta-2,4,14,16(43),17(26),20,22,24,27,29,39,41-dodecaene
SMILESc1ccc2c(c1)CCc1c-2cc2c3c4c(ncc3n3c5cnc6c(c5c1c23)C1CC2CC3CC6CC32C1)C1CC2CC3CC4CC23C1
InChIInChI=1S/C44H39N3/c1-2-4-29-20(3-1)5-6-30-31(29)13-32-37-33(18-45-40-23-9-27-11-25-7-21(35(37)40)14-43(25,27)16-23)47-34-19-46-41-24-10-28-12-26-8-22(15-44(26,28)17-24)36(41)39(34)38(30)42(32)47/h1-4,13,18-19,21-28H,5-12,14-17H2
InChIKeyKMJGLQHJCVKBJW-UHFFFAOYSA-N
MW609.82 g/mol
LogP10.17
Rot. Bonds

About 1,4,40-triazapentadecacyclo[26.14.1.16,9.18,13.131,34.133,38.02,15.05,14.08,11.016,43.017,26.020,25.029,42.030,39.033,36]heptatetraconta-2,4,14,16(43),17(26),20,22,24,27,29,39,41-dodecaene

1,4,40-triazapentadecacyclo[26.14.1.16,9.18,13.131,34.133,38.02,15.05,14.08,11.016,43.017,26.020,25.029,42.030,39.033,36]heptatetraconta-2,4,14,16(43),17(26),20,22,24,27,29,39,41-dodecaene (PubChem CID 167116400) has the molecular formula C44H39N3 and a molecular weight of 609.82 g/mol. Its IUPAC name is 1,4,40-triazapentadecacyclo[26.14.1.16,9.18,13.131,34.133,38.02,15.05,14.08,11.016,43.017,26.020,25.029,42.030,39.033,36]heptatetraconta-2,4,14,16(43),17(26),20,22,24,27,29,39,41-dodecaene.

Molecular Properties

Compound Name1,4,40-triazapentadecacyclo[26.14.1.16,9.18,13.131,34.133,38.02,15.05,14.08,11.016,43.017,26.020,25.029,42.030,39.033,36]heptatetraconta-2,4,14,16(43),17(26),20,22,24,27,29,39,41-dodecaene
PubChem CID167116400
Molecular FormulaC44H39N3
Molecular Weight609.82 g/mol
Exact Mass609.31
IUPAC Name1,4,40-triazapentadecacyclo[26.14.1.16,9.18,13.131,34.133,38.02,15.05,14.08,11.016,43.017,26.020,25.029,42.030,39.033,36]heptatetraconta-2,4,14,16(43),17(26),20,22,24,27,29,39,41-dodecaene
SMILESc1ccc2c(c1)CCc1c-2cc2c3c4c(ncc3n3c5cnc6c(c5c1c23)C1CC2CC3CC6CC32C1)C1CC2CC3CC4CC23C1
InChIInChI=1S/C44H39N3/c1-2-4-29-20(3-1)5-6-30-31(29)13-32-37-33(18-45-40-23-9-27-11-25-7-21(35(37)40)14-43(25,27)16-23)47-34-19-46-41-24-10-28-12-26-8-22(15-44(26,28)17-24)36(41)39(34)38(30)42(32)47/h1-4,13,18-19,21-28H,5-12,14-17H2
InChIKeyKMJGLQHJCVKBJW-UHFFFAOYSA-N
XLogP10.17
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.82
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,4,40-triazapentadecacyclo[26.14.1.16,9.18,13.131,34.133,38.02,15.05,14.08,11.016,43.017,26.020,25.029,42.030,39.033,36]heptatetraconta-2,4,14,16(43),17(26),20,22,24,27,29,39,41-dodecaene with MolForge

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Related Compounds

18-(9,9-dimethylfluoren-4-yl)-1,4,32-triazatridecacyclo[18.14.1.16,9.18,13.123,26.125,30.02,15.05,14.08,11.016,35.021,34.022,31.025,28]nonatriaconta-2,4,14,16,18,20(35),21,31,33-nonaene
CID 171402789
17,17-dimethyl-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-24-one
CID 167116413
36,46-diphenyl-13,16,19,36,46-pentazahexadecacyclo[28.17.1.14,7.16,11.121,25.123,27.02,15.03,12.06,9.016,48.017,29.020,28.032,47.033,45.035,43.037,42]dopentaconta-1(47),2,12,14,17,19,28,30(48),31,33(45),34,37,39,41,43-pentadecaene
CID 164528180
17-(9,9-dimethylfluoren-4-yl)-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15(34),16,18,20,30,32-nonaene
CID 167116406
17-(2,6-dimethylphenyl)-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15(34),16,18,20,30,32-nonaene
CID 167116470
24-oxa-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-17-one
CID 167116489
18-[2,4,6-tri(propan-2-yl)phenyl]-1,4,32-triazatridecacyclo[18.14.1.16,9.18,13.123,26.125,30.02,15.05,14.08,11.016,35.021,34.022,31.025,28]nonatriaconta-2,4,14,16,18,20(35),21,31,33-nonaene
CID 171402917
16-(9,9'-spirobi[fluorene]-4'-yl)-18-tetraphenylen-1-yl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene
CID 167116312
6-tert-butyl-5-methyl-10-oxa-1,4,31-triazaundecacyclo[17.14.1.122,25.124,29.02,7.08,34.09,17.011,16.020,33.021,30.024,27]hexatriaconta-2,4,6,8,11,13,15,17,19(34),20,30,32-dodecaene
CID 164527822
23-methyl-23-(2-methylphenyl)-18-(2,4,6-triphenylphenyl)-1,4,33-triazaundecacyclo[18.15.1.16,9.18,13.02,15.05,14.08,11.016,36.021,35.022,32.025,30]octatriaconta-2,4,14,16,18,20(36),21,25,27,29,32,34-dodecaene
CID 164527952
23,26,29-triazatridecacyclo[24.13.1.115,19.117,21.131,35.133,37.02,10.03,8.012,40.013,25.014,22.027,39.030,38]tetratetraconta-1(40),2(10),3,5,7,11,13,22,24,27,29,38-dodecaen-9-one
CID 171402684
38-tert-butyl-34,34,35,35,41,41,42,42-octamethyl-14,17,20-triazahexadecacyclo[34.6.2.12,32.15,8.17,12.122,25.124,29.03,16.04,13.07,10.018,31.021,30.024,27.033,43.040,44.017,45]nonatetraconta-1,3,13,15,18,20,30,32(45),33(43),36,38,40(44)-dodecaene
CID 171403021

Frequently Asked Questions

What is the IUPAC name of 1,4,40-triazapentadecacyclo[26.14.1.16,9.18,13.131,34.133,38.02,15.05,14.08,11.016,43.017,26.020,25.029,42.030,39.033,36]heptatetraconta-2,4,14,16(43),17(26),20,22,24,27,29,39,41-dodecaene?
The IUPAC name of 1,4,40-triazapentadecacyclo[26.14.1.16,9.18,13.131,34.133,38.02,15.05,14.08,11.016,43.017,26.020,25.029,42.030,39.033,36]heptatetraconta-2,4,14,16(43),17(26),20,22,24,27,29,39,41-dodecaene (CID 167116400) is 1,4,40-triazapentadecacyclo[26.14.1.16,9.18,13.131,34.133,38.02,15.05,14.08,11.016,43.017,26.020,25.029,42.030,39.033,36]heptatetraconta-2,4,14,16(43),17(26),20,22,24,27,29,39,41-dodecaene.
What is the SMILES notation for 1,4,40-triazapentadecacyclo[26.14.1.16,9.18,13.131,34.133,38.02,15.05,14.08,11.016,43.017,26.020,25.029,42.030,39.033,36]heptatetraconta-2,4,14,16(43),17(26),20,22,24,27,29,39,41-dodecaene?
The canonical SMILES for 1,4,40-triazapentadecacyclo[26.14.1.16,9.18,13.131,34.133,38.02,15.05,14.08,11.016,43.017,26.020,25.029,42.030,39.033,36]heptatetraconta-2,4,14,16(43),17(26),20,22,24,27,29,39,41-dodecaene is c1ccc2c(c1)CCc1c-2cc2c3c4c(ncc3n3c5cnc6c(c5c1c23)C1CC2CC3CC6CC32C1)C1CC2CC3CC4CC23C1.
What is the InChIKey of 1,4,40-triazapentadecacyclo[26.14.1.16,9.18,13.131,34.133,38.02,15.05,14.08,11.016,43.017,26.020,25.029,42.030,39.033,36]heptatetraconta-2,4,14,16(43),17(26),20,22,24,27,29,39,41-dodecaene?
The InChIKey is KMJGLQHJCVKBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39N3/c1-2-4-29-20(3-1)5-6-30-31(29)13-32-37-33(18-45-40-23-9-27-11-25-7-21(35(37)40)14-43(25,27)16-23)47-34-19-46-41-24-10-28-12-26-8-22(15-44(26,28)17-24)36(41)39(34)38(30)42(32)47/h1-4,13,18-19,21-28H,5-12,14-17H2.
What are the key properties of 1,4,40-triazapentadecacyclo[26.14.1.16,9.18,13.131,34.133,38.02,15.05,14.08,11.016,43.017,26.020,25.029,42.030,39.033,36]heptatetraconta-2,4,14,16(43),17(26),20,22,24,27,29,39,41-dodecaene?
1,4,40-triazapentadecacyclo[26.14.1.16,9.18,13.131,34.133,38.02,15.05,14.08,11.016,43.017,26.020,25.029,42.030,39.033,36]heptatetraconta-2,4,14,16(43),17(26),20,22,24,27,29,39,41-dodecaene has a molecular weight of 609.82 g/mol, XLogP of 10.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,40-triazapentadecacyclo[26.14.1.16,9.18,13.131,34.133,38.02,15.05,14.08,11.016,43.017,26.020,25.029,42.030,39.033,36]heptatetraconta-2,4,14,16(43),17(26),20,22,24,27,29,39,41-dodecaene is sourced from PubChem (CID 167116400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).