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

C58H65N3 — CID 171403021

IUPAC38-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
SMILESCC(C)(C)c1cc2c3c(c1)C(C)(C)C(C)(C)c1c-3c(c3c4c5c(ncc4n4c6cnc7c(c6c1c34)C1CC3CC4CC7CC43C1)C1CC3CC4CC5CC34C1)C(C)(C)C2(C)C
InChIInChI=1S/C58H65N3/c1-52(2,3)30-18-35-41-36(19-30)54(6,7)56(10,11)48-44(41)47(55(8,9)53(35,4)5)45-42-37(24-59-49-28-14-33-16-31-12-26(39(42)49)20-57(31,33)22-28)61-38-25-60-50-29-15-34-17-32-13-27(21-58(32,34)23-29)40(50)43(38)46(48)51(45)61/h18-19,24-29,31-34H,12-17,20-23H2,1-11H3
InChIKeyRRQLRHMNWOTULP-UHFFFAOYSA-N
MW804.18 g/mol
LogP14.51
Rot. Bonds

About 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

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 (PubChem CID 171403021) has the molecular formula C58H65N3 and a molecular weight of 804.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name38-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
PubChem CID171403021
Molecular FormulaC58H65N3
Molecular Weight804.18 g/mol
Exact Mass803.52
IUPAC Name38-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
SMILESCC(C)(C)c1cc2c3c(c1)C(C)(C)C(C)(C)c1c-3c(c3c4c5c(ncc4n4c6cnc7c(c6c1c34)C1CC3CC4CC7CC43C1)C1CC3CC4CC5CC34C1)C(C)(C)C2(C)C
InChIInChI=1S/C58H65N3/c1-52(2,3)30-18-35-41-36(19-30)54(6,7)56(10,11)48-44(41)47(55(8,9)53(35,4)5)45-42-37(24-59-49-28-14-33-16-31-12-26(39(42)49)20-57(31,33)22-28)61-38-25-60-50-29-15-34-17-32-13-27(21-58(32,34)23-29)40(50)43(38)46(48)51(45)61/h18-19,24-29,31-34H,12-17,20-23H2,1-11H3
InChIKeyRRQLRHMNWOTULP-UHFFFAOYSA-N
XLogP14.51
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.18
LogP ≤ 514.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc2c3c(c1)C(C)(C)C(C)(C)c1c-3c(c3c4c5c(ncc4n4c6cnc7c(c6c1c34)C1CC3CC4CC7CC43C1)C1CC3CC4CC5CC34C1)C(C)(C)C2(C)C.
What is the InChIKey of 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?
The InChIKey is RRQLRHMNWOTULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H65N3/c1-52(2,3)30-18-35-41-36(19-30)54(6,7)56(10,11)48-44(41)47(55(8,9)53(35,4)5)45-42-37(24-59-49-28-14-33-16-31-12-26(39(42)49)20-57(31,33)22-28)61-38-25-60-50-29-15-34-17-32-13-27(21-58(32,34)23-29)40(50)43(38)46(48)51(45)61/h18-19,24-29,31-34H,12-17,20-23H2,1-11H3.
What are the key properties of 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?
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 has a molecular weight of 804.18 g/mol, XLogP of 14.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171403021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).