12,20,36,44-tetrazanonacyclo[44.2.2.27,10.222,25.231,34.12,6.114,18.126,30.138,42]hexaconta-1(48),2(60),3,5,7(59),8,10(58),11,14(57),15,17,20,22(56),23,25(55),26,28,30(54),31,33,35,38,40,42(51),44,46,49,52-octacosaene

C56H44N4 — CID 71551036

IUPAC12,20,36,44-tetrazanonacyclo[44.2.2.27,10.222,25.231,34.12,6.114,18.126,30.138,42]hexaconta-1(48),2(60),3,5,7(59),8,10(58),11,14(57),15,17,20,22(56),23,25(55),26,28,30(54),31,33,35,38,40,42(51),44,46,49,52-octacosaene
SMILESC1=N\Cc2cccc(c2)C/N=C\c2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)/C=N\Cc2cccc(c2)C/N=C\c2ccc(cc2)-c2cccc(c2)-c2ccc/1cc2
InChIInChI=1S/C56H44N4/c1-5-45-29-46(6-1)38-58-34-42-15-23-50(24-16-42)54-10-4-12-56(32-54)52-27-19-44(20-28-52)36-60-40-48-8-2-7-47(30-48)39-59-35-43-17-25-51(26-18-43)55-11-3-9-53(31-55)49-21-13-41(14-22-49)33-57-37-45/h1-36H,37-40H2/b57-33-,58-34-,59-35-,60-36-
InChIKeyWFYRHYFKKXZOQT-WTZWEXIKSA-N
MW773.00 g/mol
LogP13.14
Rot. Bonds

About 12,20,36,44-tetrazanonacyclo[44.2.2.27,10.222,25.231,34.12,6.114,18.126,30.138,42]hexaconta-1(48),2(60),3,5,7(59),8,10(58),11,14(57),15,17,20,22(56),23,25(55),26,28,30(54),31,33,35,38,40,42(51),44,46,49,52-octacosaene

12,20,36,44-tetrazanonacyclo[44.2.2.27,10.222,25.231,34.12,6.114,18.126,30.138,42]hexaconta-1(48),2(60),3,5,7(59),8,10(58),11,14(57),15,17,20,22(56),23,25(55),26,28,30(54),31,33,35,38,40,42(51),44,46,49,52-octacosaene (PubChem CID 71551036) has the molecular formula C56H44N4 and a molecular weight of 773.00 g/mol. Its IUPAC name is 12,20,36,44-tetrazanonacyclo[44.2.2.27,10.222,25.231,34.12,6.114,18.126,30.138,42]hexaconta-1(48),2(60),3,5,7(59),8,10(58),11,14(57),15,17,20,22(56),23,25(55),26,28,30(54),31,33,35,38,40,42(51),44,46,49,52-octacosaene.

Molecular Properties

Compound Name12,20,36,44-tetrazanonacyclo[44.2.2.27,10.222,25.231,34.12,6.114,18.126,30.138,42]hexaconta-1(48),2(60),3,5,7(59),8,10(58),11,14(57),15,17,20,22(56),23,25(55),26,28,30(54),31,33,35,38,40,42(51),44,46,49,52-octacosaene
PubChem CID71551036
Molecular FormulaC56H44N4
Molecular Weight773.00 g/mol
Exact Mass772.36
IUPAC Name12,20,36,44-tetrazanonacyclo[44.2.2.27,10.222,25.231,34.12,6.114,18.126,30.138,42]hexaconta-1(48),2(60),3,5,7(59),8,10(58),11,14(57),15,17,20,22(56),23,25(55),26,28,30(54),31,33,35,38,40,42(51),44,46,49,52-octacosaene
SMILESC1=N\Cc2cccc(c2)C/N=C\c2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)/C=N\Cc2cccc(c2)C/N=C\c2ccc(cc2)-c2cccc(c2)-c2ccc/1cc2
InChIInChI=1S/C56H44N4/c1-5-45-29-46(6-1)38-58-34-42-15-23-50(24-16-42)54-10-4-12-56(32-54)52-27-19-44(20-28-52)36-60-40-48-8-2-7-47(30-48)39-59-35-43-17-25-51(26-18-43)55-11-3-9-53(31-55)49-21-13-41(14-22-49)33-57-37-45/h1-36H,37-40H2/b57-33-,58-34-,59-35-,60-36-
InChIKeyWFYRHYFKKXZOQT-WTZWEXIKSA-N
XLogP13.14
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.00
LogP ≤ 513.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12,20,36,44-tetrazanonacyclo[44.2.2.27,10.222,25.231,34.12,6.114,18.126,30.138,42]hexaconta-1(48),2(60),3,5,7(59),8,10(58),11,14(57),15,17,20,22(56),23,25(55),26,28,30(54),31,33,35,38,40,42(51),44,46,49,52-octacosaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 12,20,36,44-tetrazanonacyclo[44.2.2.27,10.222,25.231,34.12,6.114,18.126,30.138,42]hexaconta-1(48),2(60),3,5,7(59),8,10(58),11,14(57),15,17,20,22(56),23,25(55),26,28,30(54),31,33,35,38,40,42(51),44,46,49,52-octacosaene?
The IUPAC name of 12,20,36,44-tetrazanonacyclo[44.2.2.27,10.222,25.231,34.12,6.114,18.126,30.138,42]hexaconta-1(48),2(60),3,5,7(59),8,10(58),11,14(57),15,17,20,22(56),23,25(55),26,28,30(54),31,33,35,38,40,42(51),44,46,49,52-octacosaene (CID 71551036) is 12,20,36,44-tetrazanonacyclo[44.2.2.27,10.222,25.231,34.12,6.114,18.126,30.138,42]hexaconta-1(48),2(60),3,5,7(59),8,10(58),11,14(57),15,17,20,22(56),23,25(55),26,28,30(54),31,33,35,38,40,42(51),44,46,49,52-octacosaene.
What is the SMILES notation for 12,20,36,44-tetrazanonacyclo[44.2.2.27,10.222,25.231,34.12,6.114,18.126,30.138,42]hexaconta-1(48),2(60),3,5,7(59),8,10(58),11,14(57),15,17,20,22(56),23,25(55),26,28,30(54),31,33,35,38,40,42(51),44,46,49,52-octacosaene?
The canonical SMILES for 12,20,36,44-tetrazanonacyclo[44.2.2.27,10.222,25.231,34.12,6.114,18.126,30.138,42]hexaconta-1(48),2(60),3,5,7(59),8,10(58),11,14(57),15,17,20,22(56),23,25(55),26,28,30(54),31,33,35,38,40,42(51),44,46,49,52-octacosaene is C1=N\Cc2cccc(c2)C/N=C\c2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)/C=N\Cc2cccc(c2)C/N=C\c2ccc(cc2)-c2cccc(c2)-c2ccc/1cc2.
What is the InChIKey of 12,20,36,44-tetrazanonacyclo[44.2.2.27,10.222,25.231,34.12,6.114,18.126,30.138,42]hexaconta-1(48),2(60),3,5,7(59),8,10(58),11,14(57),15,17,20,22(56),23,25(55),26,28,30(54),31,33,35,38,40,42(51),44,46,49,52-octacosaene?
The InChIKey is WFYRHYFKKXZOQT-WTZWEXIKSA-N. The full InChI is InChI=1S/C56H44N4/c1-5-45-29-46(6-1)38-58-34-42-15-23-50(24-16-42)54-10-4-12-56(32-54)52-27-19-44(20-28-52)36-60-40-48-8-2-7-47(30-48)39-59-35-43-17-25-51(26-18-43)55-11-3-9-53(31-55)49-21-13-41(14-22-49)33-57-37-45/h1-36H,37-40H2/b57-33-,58-34-,59-35-,60-36-.
What are the key properties of 12,20,36,44-tetrazanonacyclo[44.2.2.27,10.222,25.231,34.12,6.114,18.126,30.138,42]hexaconta-1(48),2(60),3,5,7(59),8,10(58),11,14(57),15,17,20,22(56),23,25(55),26,28,30(54),31,33,35,38,40,42(51),44,46,49,52-octacosaene?
12,20,36,44-tetrazanonacyclo[44.2.2.27,10.222,25.231,34.12,6.114,18.126,30.138,42]hexaconta-1(48),2(60),3,5,7(59),8,10(58),11,14(57),15,17,20,22(56),23,25(55),26,28,30(54),31,33,35,38,40,42(51),44,46,49,52-octacosaene has a molecular weight of 773.00 g/mol, XLogP of 13.14, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12,20,36,44-tetrazanonacyclo[44.2.2.27,10.222,25.231,34.12,6.114,18.126,30.138,42]hexaconta-1(48),2(60),3,5,7(59),8,10(58),11,14(57),15,17,20,22(56),23,25(55),26,28,30(54),31,33,35,38,40,42(51),44,46,49,52-octacosaene is sourced from PubChem (CID 71551036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).