2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7-dicarboxylic acid

C34H18N8O4 — CID 135786500

IUPAC2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7-dicarboxylic acid
SMILESO=C(O)c1cc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2cc1C(=O)O)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4
InChIInChI=1S/C34H18N8O4/c43-33(44)23-13-21-22(14-24(23)34(45)46)32-41-30-20-12-6-4-10-18(20)28(39-30)37-26-16-8-2-1-7-15(16)25(35-26)36-27-17-9-3-5-11-19(17)29(38-27)40-31(21)42-32/h1-14H,(H,43,44)(H,45,46)(H2,35,36,37,38,39,40,41,42)
InChIKeyDQXMAHKKWRRYJQ-UHFFFAOYSA-N
MW602.57 g/mol
LogP6.27
Rot. Bonds2

About 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7-dicarboxylic acid

2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7-dicarboxylic acid (PubChem CID 135786500) has the molecular formula C34H18N8O4 and a molecular weight of 602.57 g/mol. Its IUPAC name is 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7-dicarboxylic acid.

Molecular Properties

Compound Name2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7-dicarboxylic acid
PubChem CID135786500
Molecular FormulaC34H18N8O4
Molecular Weight602.57 g/mol
Exact Mass602.15
IUPAC Name2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7-dicarboxylic acid
SMILESO=C(O)c1cc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2cc1C(=O)O)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4
InChIInChI=1S/C34H18N8O4/c43-33(44)23-13-21-22(14-24(23)34(45)46)32-41-30-20-12-6-4-10-18(20)28(39-30)37-26-16-8-2-1-7-15(16)25(35-26)36-27-17-9-3-5-11-19(17)29(38-27)40-31(21)42-32/h1-14H,(H,43,44)(H,45,46)(H2,35,36,37,38,39,40,41,42)
InChIKeyDQXMAHKKWRRYJQ-UHFFFAOYSA-N
XLogP6.27
TPSA183.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.57
LogP ≤ 56.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7-dicarboxylic acid with MolForge

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Related Compounds

2,3,9,10,16,17,23,24-Octacarboxyphthalocyanine
CID 16154916
Tetracarboxyphthalocyanine
CID 129679441
Octacarboxyphthalocyanine
CID 129702084
2,11,20,29,37,38,39,40-Octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5,6,7,8-tetracarboxylic acid
CID 135973947
2,11,20,29,37,38,39,40-Octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene-5-carboxylic acid
CID 135974011
2,11,20,29,37,38,39,40-Octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5,6,7,8,14,15,16,17-octacarboxylic acid
CID 136068126
6,7,8,14-Tetratert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5-carboxylic acid
CID 136123953
2,11,20,29,37,38,39,40-Octazanonacyclo[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-6,15,24,33-tetracarboxylic acid
CID 135483415
Tetracarboxyphthalocyanine-Gadolinium
CID 498944
Tetracarboxy iron phthalocyanine
CID 135484860
Zinc(II) 2,9,16,23-tetra(carboxy)phthalocyanine
CID 168440699
2,11,20,29,37,38,39,40-Octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid
CID 11534621

Frequently Asked Questions

What is the IUPAC name of 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7-dicarboxylic acid?
The IUPAC name of 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7-dicarboxylic acid (CID 135786500) is 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7-dicarboxylic acid.
What is the SMILES notation for 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7-dicarboxylic acid?
The canonical SMILES for 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7-dicarboxylic acid is O=C(O)c1cc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2cc1C(=O)O)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4.
What is the InChIKey of 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7-dicarboxylic acid?
The InChIKey is DQXMAHKKWRRYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18N8O4/c43-33(44)23-13-21-22(14-24(23)34(45)46)32-41-30-20-12-6-4-10-18(20)28(39-30)37-26-16-8-2-1-7-15(16)25(35-26)36-27-17-9-3-5-11-19(17)29(38-27)40-31(21)42-32/h1-14H,(H,43,44)(H,45,46)(H2,35,36,37,38,39,40,41,42).
What are the key properties of 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7-dicarboxylic acid?
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7-dicarboxylic acid has a molecular weight of 602.57 g/mol, XLogP of 6.27, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7-dicarboxylic acid is sourced from PubChem (CID 135786500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).