cobalt(2+);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),5,7,10,12,15,18,20,22,24,26,28(38),29,31,33,35-octadecaene-5-carboxamide

C42H30CoN10O — CID 59111673

IUPACcobalt(2+);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),5,7,10,12,15,18,20,22,24,26,28(38),29,31,33,35-octadecaene-5-carboxamide
SMILESO=C(NCCCCc1cccnc1)c1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1c2CC=CC1.[Co+2]
InChIInChI=1S/C42H31N10O.Co/c53-42(44-22-8-7-11-24-12-10-21-43-23-24)32-20-9-19-31-33(32)41-51-39-30-18-6-5-17-29(30)37(49-39)47-35-26-14-2-1-13-25(26)34(45-35)46-36-27-15-3-4-16-28(27)38(48-36)50-40(31)52-41;/h1-6,9-10,12-14,17-21,23H,7-8,11,15-16,22H2,(H2-,44,45,46,47,48,49,50,51,52,53);/q-1;+2/p-1
InChIKeyJUQVWUMBFGCCFM-UHFFFAOYSA-M
MW749.70 g/mol
LogP6.77
Rot. Bonds6

About cobalt(2+);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),5,7,10,12,15,18,20,22,24,26,28(38),29,31,33,35-octadecaene-5-carboxamide

cobalt(2+);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),5,7,10,12,15,18,20,22,24,26,28(38),29,31,33,35-octadecaene-5-carboxamide (PubChem CID 59111673) has the molecular formula C42H30CoN10O and a molecular weight of 749.70 g/mol. Its IUPAC name is cobalt(2+);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),5,7,10,12,15,18,20,22,24,26,28(38),29,31,33,35-octadecaene-5-carboxamide.

Molecular Properties

Compound Namecobalt(2+);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),5,7,10,12,15,18,20,22,24,26,28(38),29,31,33,35-octadecaene-5-carboxamide
PubChem CID59111673
Molecular FormulaC42H30CoN10O
Molecular Weight749.70 g/mol
Exact Mass749.19
IUPAC Namecobalt(2+);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),5,7,10,12,15,18,20,22,24,26,28(38),29,31,33,35-octadecaene-5-carboxamide
SMILESO=C(NCCCCc1cccnc1)c1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1c2CC=CC1.[Co+2]
InChIInChI=1S/C42H31N10O.Co/c53-42(44-22-8-7-11-24-12-10-21-43-23-24)32-20-9-19-31-33(32)41-51-39-30-18-6-5-17-29(30)37(49-39)47-35-26-14-2-1-13-25(26)34(45-35)46-36-27-15-3-4-16-28(27)38(48-36)50-40(31)52-41;/h1-6,9-10,12-14,17-21,23H,7-8,11,15-16,22H2,(H2-,44,45,46,47,48,49,50,51,52,53);/q-1;+2/p-1
InChIKeyJUQVWUMBFGCCFM-UHFFFAOYSA-M
XLogP6.77
TPSA147.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.70
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze cobalt(2+);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),5,7,10,12,15,18,20,22,24,26,28(38),29,31,33,35-octadecaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cobalt(2+);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),5,7,10,12,15,18,20,22,24,26,28(38),29,31,33,35-octadecaene-5-carboxamide?
The IUPAC name of cobalt(2+);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),5,7,10,12,15,18,20,22,24,26,28(38),29,31,33,35-octadecaene-5-carboxamide (CID 59111673) is cobalt(2+);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),5,7,10,12,15,18,20,22,24,26,28(38),29,31,33,35-octadecaene-5-carboxamide.
What is the SMILES notation for cobalt(2+);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),5,7,10,12,15,18,20,22,24,26,28(38),29,31,33,35-octadecaene-5-carboxamide?
The canonical SMILES for cobalt(2+);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),5,7,10,12,15,18,20,22,24,26,28(38),29,31,33,35-octadecaene-5-carboxamide is O=C(NCCCCc1cccnc1)c1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1c2CC=CC1.[Co+2].
What is the InChIKey of cobalt(2+);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),5,7,10,12,15,18,20,22,24,26,28(38),29,31,33,35-octadecaene-5-carboxamide?
The InChIKey is JUQVWUMBFGCCFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H31N10O.Co/c53-42(44-22-8-7-11-24-12-10-21-43-23-24)32-20-9-19-31-33(32)41-51-39-30-18-6-5-17-29(30)37(49-39)47-35-26-14-2-1-13-25(26)34(45-35)46-36-27-15-3-4-16-28(27)38(48-36)50-40(31)52-41;/h1-6,9-10,12-14,17-21,23H,7-8,11,15-16,22H2,(H2-,44,45,46,47,48,49,50,51,52,53);/q-1;+2/p-1.
What are the key properties of cobalt(2+);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),5,7,10,12,15,18,20,22,24,26,28(38),29,31,33,35-octadecaene-5-carboxamide?
cobalt(2+);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),5,7,10,12,15,18,20,22,24,26,28(38),29,31,33,35-octadecaene-5-carboxamide has a molecular weight of 749.70 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);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),5,7,10,12,15,18,20,22,24,26,28(38),29,31,33,35-octadecaene-5-carboxamide is sourced from PubChem (CID 59111673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).