cobalt;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[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),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-dicarboxylic acid

C34H16CoN8O4-2 — CID 140553177

About cobalt;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[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),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-dicarboxylic acid

cobalt;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[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),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-dicarboxylic acid (PubChem CID 140553177) has the molecular formula C34H16CoN8O4-2 and a molecular weight of 659.49 g/mol. Its IUPAC name is cobalt;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[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),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-dicarboxylic acid.

Molecular Properties

• Compound Name: cobalt;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[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),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-dicarboxylic acid
• PubChem CID: 140553177
• Molecular Formula: C34H16CoN8O4-2
• Molecular Weight: 659.49 g/mol
• Exact Mass: 659.06
• IUPAC Name: cobalt;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[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),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-dicarboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccc(C(=O)O)cc1-3)c1ccccc21.[Co]
• InChI: InChI=1S/C34H18N8O4.Co/c43-33(44)15-9-11-21-23(13-15)32-40-28-20-8-4-2-6-18(20)26(36-28)38-30-22-12-10-16(34(45)46)14-24(22)31(42-30)39-27-19-7-3-1-5-17(19)25(35-27)37-29(21)41-32;/h1-14H,(H4,35,36,37,38,39,40,41,42,43,44,45,46);/p-2
• InChIKey: GWVLIVHBQLJUGR-UHFFFAOYSA-L
• XLogP: 5.52
• TPSA: 180.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.49
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cobalt;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[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),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-dicarboxylic acid?

The IUPAC name of cobalt;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[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),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-dicarboxylic acid (CID 140553177) is cobalt;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[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),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-dicarboxylic acid.

What is the SMILES notation for cobalt;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[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),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-dicarboxylic acid?

The canonical SMILES for cobalt;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[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),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-dicarboxylic acid is O=C(O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccc(C(=O)O)cc1-3)c1ccccc21.[Co].

What is the InChIKey of cobalt;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[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),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-dicarboxylic acid?

The InChIKey is GWVLIVHBQLJUGR-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H18N8O4.Co/c43-33(44)15-9-11-21-23(13-15)32-40-28-20-8-4-2-6-18(20)26(36-28)38-30-22-12-10-16(34(45)46)14-24(22)31(42-30)39-27-19-7-3-1-5-17(19)25(35-27)37-29(21)41-32;/h1-14H,(H4,35,36,37,38,39,40,41,42,43,44,45,46);/p-2.

What are the key properties of cobalt;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[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),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-dicarboxylic acid?

cobalt;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[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),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-dicarboxylic acid has a molecular weight of 659.49 g/mol, XLogP of 5.52, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cobalt;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[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),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-dicarboxylic acid is sourced from PubChem (CID 140553177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).