cobalt(2+);16,25,33-tris(hydroxymethyl)-N-(4-pyridin-3-ylbutyl)-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide

C45H36CoN10O4 — CID 59111669

About cobalt(2+);16,25,33-tris(hydroxymethyl)-N-(4-pyridin-3-ylbutyl)-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide

cobalt(2+);16,25,33-tris(hydroxymethyl)-N-(4-pyridin-3-ylbutyl)-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide (PubChem CID 59111669) has the molecular formula C45H36CoN10O4 and a molecular weight of 839.78 g/mol. Its IUPAC name is cobalt(2+);16,25,33-tris(hydroxymethyl)-N-(4-pyridin-3-ylbutyl)-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide.

Molecular Properties

• Compound Name: cobalt(2+);16,25,33-tris(hydroxymethyl)-N-(4-pyridin-3-ylbutyl)-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide
• PubChem CID: 59111669
• Molecular Formula: C45H36CoN10O4
• Molecular Weight: 839.78 g/mol
• Exact Mass: 839.23
• IUPAC Name: cobalt(2+);16,25,33-tris(hydroxymethyl)-N-(4-pyridin-3-ylbutyl)-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide
• SMILES: O=C(NCCCCc1cccnc1)c1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(CO)cc41)-c1cc(CO)ccc1-3)c1c2CC=C(CO)C1.[Co+2]
• InChI: InChI=1S/C45H37N10O4.Co/c56-21-25-9-12-28-33(17-25)41-49-37(28)48-40-31-7-3-8-32(45(59)47-16-2-1-5-24-6-4-15-46-20-24)36(31)44(55-40)54-39-30-14-11-27(23-58)19-35(30)43(52-39)53-42-34-18-26(22-57)10-13-29(34)38(50-41)51-42;/h3-4,6-11,13-15,18-20,56-58H,1-2,5,12,16-17,21-23H2,(H2-,47,48,49,50,51,52,53,54,55,59);/q-1;+2/p-1
• InChIKey: HZNZBJBNYXERJK-UHFFFAOYSA-M
• XLogP: 5.12
• TPSA: 208.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.78
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);16,25,33-tris(hydroxymethyl)-N-(4-pyridin-3-ylbutyl)-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide?

The IUPAC name of cobalt(2+);16,25,33-tris(hydroxymethyl)-N-(4-pyridin-3-ylbutyl)-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide (CID 59111669) is cobalt(2+);16,25,33-tris(hydroxymethyl)-N-(4-pyridin-3-ylbutyl)-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide.

What is the SMILES notation for cobalt(2+);16,25,33-tris(hydroxymethyl)-N-(4-pyridin-3-ylbutyl)-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide?

The canonical SMILES for cobalt(2+);16,25,33-tris(hydroxymethyl)-N-(4-pyridin-3-ylbutyl)-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide is O=C(NCCCCc1cccnc1)c1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(CO)cc41)-c1cc(CO)ccc1-3)c1c2CC=C(CO)C1.[Co+2].

What is the InChIKey of cobalt(2+);16,25,33-tris(hydroxymethyl)-N-(4-pyridin-3-ylbutyl)-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide?

The InChIKey is HZNZBJBNYXERJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H37N10O4.Co/c56-21-25-9-12-28-33(17-25)41-49-37(28)48-40-31-7-3-8-32(45(59)47-16-2-1-5-24-6-4-15-46-20-24)36(31)44(55-40)54-39-30-14-11-27(23-58)19-35(30)43(52-39)53-42-34-18-26(22-57)10-13-29(34)38(50-41)51-42;/h3-4,6-11,13-15,18-20,56-58H,1-2,5,12,16-17,21-23H2,(H2-,47,48,49,50,51,52,53,54,55,59);/q-1;+2/p-1.

What are the key properties of cobalt(2+);16,25,33-tris(hydroxymethyl)-N-(4-pyridin-3-ylbutyl)-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide?

cobalt(2+);16,25,33-tris(hydroxymethyl)-N-(4-pyridin-3-ylbutyl)-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide has a molecular weight of 839.78 g/mol, XLogP of 5.12, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cobalt(2+);16,25,33-tris(hydroxymethyl)-N-(4-pyridin-3-ylbutyl)-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide is sourced from PubChem (CID 59111669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).