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-5,14,23,32-tetracarboxylic acid

C36H18N8O8 — CID 164575796

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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23,32-tetracarboxylic acid
SMILESO=C(O)c1cccc2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccc(C(=O)O)c41)-c1cccc(C(=O)O)c1-3)c1cccc(C(=O)O)c21
InChIInChI=1S/C36H18N8O8/c45-33(46)17-9-1-5-13-21(17)29-37-25(13)41-30-22-14(6-2-10-18(22)34(47)48)27(38-30)43-32-24-16(8-4-12-20(24)36(51)52)28(40-32)44-31-23-15(26(39-31)42-29)7-3-11-19(23)35(49)50/h1-12H,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H2,37,38,39,40,41,42,43,44)
InChIKeyFDTCVXZFCGMNJL-UHFFFAOYSA-N
MW690.59 g/mol
LogP5.66
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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23,32-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23,32-tetracarboxylic acid (PubChem CID 164575796) has the molecular formula C36H18N8O8 and a molecular weight of 690.59 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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23,32-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23,32-tetracarboxylic acid
PubChem CID164575796
Molecular FormulaC36H18N8O8
Molecular Weight690.59 g/mol
Exact Mass690.12
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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23,32-tetracarboxylic acid
SMILESO=C(O)c1cccc2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccc(C(=O)O)c41)-c1cccc(C(=O)O)c1-3)c1cccc(C(=O)O)c21
InChIInChI=1S/C36H18N8O8/c45-33(46)17-9-1-5-13-21(17)29-37-25(13)41-30-22-14(6-2-10-18(22)34(47)48)27(38-30)43-32-24-16(8-4-12-20(24)36(51)52)28(40-32)44-31-23-15(26(39-31)42-29)7-3-11-19(23)35(49)50/h1-12H,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H2,37,38,39,40,41,42,43,44)
InChIKeyFDTCVXZFCGMNJL-UHFFFAOYSA-N
XLogP5.66
TPSA258.12 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.59
LogP ≤ 55.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23,32-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(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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23,32-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23,32-tetracarboxylic acid (CID 164575796) 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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23,32-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23,32-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23,32-tetracarboxylic acid is O=C(O)c1cccc2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccc(C(=O)O)c41)-c1cccc(C(=O)O)c1-3)c1cccc(C(=O)O)c21.
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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23,32-tetracarboxylic acid?
The InChIKey is FDTCVXZFCGMNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H18N8O8/c45-33(46)17-9-1-5-13-21(17)29-37-25(13)41-30-22-14(6-2-10-18(22)34(47)48)27(38-30)43-32-24-16(8-4-12-20(24)36(51)52)28(40-32)44-31-23-15(26(39-31)42-29)7-3-11-19(23)35(49)50/h1-12H,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H2,37,38,39,40,41,42,43,44).
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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23,32-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23,32-tetracarboxylic acid has a molecular weight of 690.59 g/mol, XLogP of 5.66, 4 rotatable bonds, 6 hydrogen bond donors, and 10 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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23,32-tetracarboxylic acid is sourced from PubChem (CID 164575796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).