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

C36H20N8O8 — CID 135973947

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(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
SMILESO=C(O)c1c(C(=O)O)c(C(=O)O)c2c3[nH]c(c2c1C(=O)O)=Nc1[nH]c(c2ccccc12)N=c1[nH]c(c2ccccc12)=Nc1[nH]c(c2ccccc12)N=3
InChIInChI=1S/C36H20N8O8/c45-33(46)21-19-20(22(34(47)48)24(36(51)52)23(21)35(49)50)32-43-30-18-12-6-4-10-16(18)28(41-30)39-26-14-8-2-1-7-13(14)25(37-26)38-27-15-9-3-5-11-17(15)29(40-27)42-31(19)44-32/h1-12H,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H4,37,38,39,40,41,42,43,44)
InChIKeyGRRNNSSLWSWMGU-UHFFFAOYSA-N
MW692.60 g/mol
LogP4.52
Rot. Bonds4

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(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

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 (PubChem CID 135973947) has the molecular formula C36H20N8O8 and a molecular weight of 692.60 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(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.

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(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
PubChem CID135973947
Molecular FormulaC36H20N8O8
Molecular Weight692.60 g/mol
Exact Mass692.14
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(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
SMILESO=C(O)c1c(C(=O)O)c(C(=O)O)c2c3[nH]c(c2c1C(=O)O)=Nc1[nH]c(c2ccccc12)N=c1[nH]c(c2ccccc12)=Nc1[nH]c(c2ccccc12)N=3
InChIInChI=1S/C36H20N8O8/c45-33(46)21-19-20(22(34(47)48)24(36(51)52)23(21)35(49)50)32-43-30-18-12-6-4-10-16(18)28(41-30)39-26-14-8-2-1-7-13(14)25(37-26)38-27-15-9-3-5-11-17(15)29(40-27)42-31(19)44-32/h1-12H,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H4,37,38,39,40,41,42,43,44)
InChIKeyGRRNNSSLWSWMGU-UHFFFAOYSA-N
XLogP4.52
TPSA261.80 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.60
LogP ≤ 54.52
H-Bond Donors ≤ 58
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(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 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-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-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
o-Carboxy-benzamidomethylphthalocyanine
CID 129722445

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(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?
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(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) 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(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.
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(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?
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(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 is O=C(O)c1c(C(=O)O)c(C(=O)O)c2c3[nH]c(c2c1C(=O)O)=Nc1[nH]c(c2ccccc12)N=c1[nH]c(c2ccccc12)=Nc1[nH]c(c2ccccc12)N=3.
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(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?
The InChIKey is GRRNNSSLWSWMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N8O8/c45-33(46)21-19-20(22(34(47)48)24(36(51)52)23(21)35(49)50)32-43-30-18-12-6-4-10-16(18)28(41-30)39-26-14-8-2-1-7-13(14)25(37-26)38-27-15-9-3-5-11-17(15)29(40-27)42-31(19)44-32/h1-12H,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H4,37,38,39,40,41,42,43,44).
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(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?
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 has a molecular weight of 692.60 g/mol, XLogP of 4.52, 4 rotatable bonds, 8 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(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 is sourced from PubChem (CID 135973947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).