2,8,14,20,26,32-hexamethyl-2,8,14,20,26,32,37,38,39,40,41,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene

C36H36N12 — CID 11490612

IUPAC2,8,14,20,26,32-hexamethyl-2,8,14,20,26,32,37,38,39,40,41,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene
SMILESCn1c2cccc(n2)n(C)c2cccc(n2)n(C)c2cccc(n2)n(C)c2cccc(n2)n(C)c2cccc(n2)n(C)c2cccc1n2
InChIInChI=1S/C36H36N12/c1-43-25-13-7-15-27(37-25)44(2)29-17-9-19-31(39-29)46(4)33-21-11-23-35(41-33)48(6)36-24-12-22-34(42-36)47(5)32-20-10-18-30(40-32)45(3)28-16-8-14-26(43)38-28/h7-24H,1-6H3
InChIKeyGWJKJXZMDDWZCP-UHFFFAOYSA-N
MW636.77 g/mol
LogP6.07
Rot. Bonds

About 2,8,14,20,26,32-hexamethyl-2,8,14,20,26,32,37,38,39,40,41,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene

2,8,14,20,26,32-hexamethyl-2,8,14,20,26,32,37,38,39,40,41,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene (PubChem CID 11490612) has the molecular formula C36H36N12 and a molecular weight of 636.77 g/mol. Its IUPAC name is 2,8,14,20,26,32-hexamethyl-2,8,14,20,26,32,37,38,39,40,41,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene.

Molecular Properties

Compound Name2,8,14,20,26,32-hexamethyl-2,8,14,20,26,32,37,38,39,40,41,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene
PubChem CID11490612
Molecular FormulaC36H36N12
Molecular Weight636.77 g/mol
Exact Mass636.32
IUPAC Name2,8,14,20,26,32-hexamethyl-2,8,14,20,26,32,37,38,39,40,41,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene
SMILESCn1c2cccc(n2)n(C)c2cccc(n2)n(C)c2cccc(n2)n(C)c2cccc(n2)n(C)c2cccc(n2)n(C)c2cccc1n2
InChIInChI=1S/C36H36N12/c1-43-25-13-7-15-27(37-25)44(2)29-17-9-19-31(39-29)46(4)33-21-11-23-35(41-33)48(6)36-24-12-22-34(42-36)47(5)32-20-10-18-30(40-32)45(3)28-16-8-14-26(43)38-28/h7-24H,1-6H3
InChIKeyGWJKJXZMDDWZCP-UHFFFAOYSA-N
XLogP6.07
TPSA106.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.77
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2,8,14,20,26,32-hexamethyl-2,8,14,20,26,32,37,38,39,40,41,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,8,14,20,26,32-hexamethyl-2,8,14,20,26,32,37,38,39,40,41,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene?
The IUPAC name of 2,8,14,20,26,32-hexamethyl-2,8,14,20,26,32,37,38,39,40,41,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene (CID 11490612) is 2,8,14,20,26,32-hexamethyl-2,8,14,20,26,32,37,38,39,40,41,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene.
What is the SMILES notation for 2,8,14,20,26,32-hexamethyl-2,8,14,20,26,32,37,38,39,40,41,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene?
The canonical SMILES for 2,8,14,20,26,32-hexamethyl-2,8,14,20,26,32,37,38,39,40,41,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene is Cn1c2cccc(n2)n(C)c2cccc(n2)n(C)c2cccc(n2)n(C)c2cccc(n2)n(C)c2cccc(n2)n(C)c2cccc1n2.
What is the InChIKey of 2,8,14,20,26,32-hexamethyl-2,8,14,20,26,32,37,38,39,40,41,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene?
The InChIKey is GWJKJXZMDDWZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N12/c1-43-25-13-7-15-27(37-25)44(2)29-17-9-19-31(39-29)46(4)33-21-11-23-35(41-33)48(6)36-24-12-22-34(42-36)47(5)32-20-10-18-30(40-32)45(3)28-16-8-14-26(43)38-28/h7-24H,1-6H3.
What are the key properties of 2,8,14,20,26,32-hexamethyl-2,8,14,20,26,32,37,38,39,40,41,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene?
2,8,14,20,26,32-hexamethyl-2,8,14,20,26,32,37,38,39,40,41,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene has a molecular weight of 636.77 g/mol, XLogP of 6.07, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,14,20,26,32-hexamethyl-2,8,14,20,26,32,37,38,39,40,41,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene is sourced from PubChem (CID 11490612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).