2,11,20,29,38,39,40-heptaza-37-azanidanonacyclo[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(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),30,32,34-nonadecaene-6,15,24,33-tetracarboxylic acid

C36H17N8O8- — CID 136748342

About 2,11,20,29,38,39,40-heptaza-37-azanidanonacyclo[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(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),30,32,34-nonadecaene-6,15,24,33-tetracarboxylic acid

2,11,20,29,38,39,40-heptaza-37-azanidanonacyclo[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(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),30,32,34-nonadecaene-6,15,24,33-tetracarboxylic acid (PubChem CID 136748342) has the molecular formula C36H17N8O8- and a molecular weight of 689.58 g/mol. Its IUPAC name is 2,11,20,29,38,39,40-heptaza-37-azanidanonacyclo[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(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),30,32,34-nonadecaene-6,15,24,33-tetracarboxylic acid.

Molecular Properties

• Compound Name: 2,11,20,29,38,39,40-heptaza-37-azanidanonacyclo[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(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),30,32,34-nonadecaene-6,15,24,33-tetracarboxylic acid
• PubChem CID: 136748342
• Molecular Formula: C36H17N8O8-
• Molecular Weight: 689.58 g/mol
• Exact Mass: 689.12
• IUPAC Name: 2,11,20,29,38,39,40-heptaza-37-azanidanonacyclo[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(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),30,32,34-nonadecaene-6,15,24,33-tetracarboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)-c1nc3nc(nc4[n-]c([nH]c5nc(nc-2n1)-c1cc(C(=O)O)ccc1-5)c1cc(C(=O)O)ccc41)-c1cc(C(=O)O)ccc1-3
• InChI: InChI=1S/C36H18N8O8/c45-33(46)13-1-5-17-21(9-13)29-37-25(17)41-30-22-10-14(34(47)48)2-6-18(22)27(38-30)43-32-24-12-16(36(51)52)4-8-20(24)28(40-32)44-31-23-11-15(35(49)50)3-7-19(23)26(39-31)42-29/h1-12H,(H6,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52)/p-1
• InChIKey: LIGWBFFACCCMHM-UHFFFAOYSA-M
• XLogP: 5.19
• TPSA: 256.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.58
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2,11,20,29,38,39,40-heptaza-37-azanidanonacyclo[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(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),30,32,34-nonadecaene-6,15,24,33-tetracarboxylic acid?

The IUPAC name of 2,11,20,29,38,39,40-heptaza-37-azanidanonacyclo[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(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),30,32,34-nonadecaene-6,15,24,33-tetracarboxylic acid (CID 136748342) is 2,11,20,29,38,39,40-heptaza-37-azanidanonacyclo[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(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),30,32,34-nonadecaene-6,15,24,33-tetracarboxylic acid.

What is the SMILES notation for 2,11,20,29,38,39,40-heptaza-37-azanidanonacyclo[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(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),30,32,34-nonadecaene-6,15,24,33-tetracarboxylic acid?

The canonical SMILES for 2,11,20,29,38,39,40-heptaza-37-azanidanonacyclo[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(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),30,32,34-nonadecaene-6,15,24,33-tetracarboxylic acid is O=C(O)c1ccc2c(c1)-c1nc3nc(nc4[n-]c([nH]c5nc(nc-2n1)-c1cc(C(=O)O)ccc1-5)c1cc(C(=O)O)ccc41)-c1cc(C(=O)O)ccc1-3.

What is the InChIKey of 2,11,20,29,38,39,40-heptaza-37-azanidanonacyclo[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(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),30,32,34-nonadecaene-6,15,24,33-tetracarboxylic acid?

The InChIKey is LIGWBFFACCCMHM-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H18N8O8/c45-33(46)13-1-5-17-21(9-13)29-37-25(17)41-30-22-10-14(34(47)48)2-6-18(22)27(38-30)43-32-24-12-16(36(51)52)4-8-20(24)28(40-32)44-31-23-11-15(35(49)50)3-7-19(23)26(39-31)42-29/h1-12H,(H6,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52)/p-1.

What are the key properties of 2,11,20,29,38,39,40-heptaza-37-azanidanonacyclo[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(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),30,32,34-nonadecaene-6,15,24,33-tetracarboxylic acid?

2,11,20,29,38,39,40-heptaza-37-azanidanonacyclo[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(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),30,32,34-nonadecaene-6,15,24,33-tetracarboxylic acid has a molecular weight of 689.58 g/mol, XLogP of 5.19, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,11,20,29,38,39,40-heptaza-37-azanidanonacyclo[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(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),30,32,34-nonadecaene-6,15,24,33-tetracarboxylic acid is sourced from PubChem (CID 136748342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).