cobalt;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-tetracarboxamide

C36H22CoN12O4 — CID 135484862

IUPACcobalt;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-tetracarboxamide
SMILESNC(=O)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(C(N)=O)cc41)-c1ccc(C(N)=O)cc1-3)c1ccc(C(N)=O)cc21.[Co]
InChIInChI=1S/C36H22N12O4.Co/c37-25(49)13-1-5-17-21(9-13)33-41-29(17)45-34-22-10-14(26(38)50)2-6-18(22)31(42-34)47-36-24-12-16(28(40)52)4-8-20(24)32(44-36)48-35-23-11-15(27(39)51)3-7-19(23)30(43-35)46-33;/h1-12H,(H2,37,49)(H2,38,50)(H2,39,51)(H2,40,52)(H2,41,42,43,44,45,46,47,48);
InChIKeyKLAQKFFBGZHNDU-UHFFFAOYSA-N
MW745.59 g/mol
LogP3.26
Rot. Bonds4

About cobalt;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-tetracarboxamide

cobalt;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-tetracarboxamide (PubChem CID 135484862) has the molecular formula C36H22CoN12O4 and a molecular weight of 745.59 g/mol. Its IUPAC name is cobalt;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-tetracarboxamide.

Molecular Properties

Compound Namecobalt;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-tetracarboxamide
PubChem CID135484862
Molecular FormulaC36H22CoN12O4
Molecular Weight745.59 g/mol
Exact Mass745.12
IUPAC Namecobalt;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-tetracarboxamide
SMILESNC(=O)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(C(N)=O)cc41)-c1ccc(C(N)=O)cc1-3)c1ccc(C(N)=O)cc21.[Co]
InChIInChI=1S/C36H22N12O4.Co/c37-25(49)13-1-5-17-21(9-13)33-41-29(17)45-34-22-10-14(26(38)50)2-6-18(22)31(42-34)47-36-24-12-16(28(40)52)4-8-20(24)32(44-36)48-35-23-11-15(27(39)51)3-7-19(23)30(43-35)46-33;/h1-12H,(H2,37,49)(H2,38,50)(H2,39,51)(H2,40,52)(H2,41,42,43,44,45,46,47,48);
InChIKeyKLAQKFFBGZHNDU-UHFFFAOYSA-N
XLogP3.26
TPSA281.28 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.59
LogP ≤ 53.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze cobalt;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-tetracarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cobalt;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-tetracarboxamide?
The IUPAC name of cobalt;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-tetracarboxamide (CID 135484862) is cobalt;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-tetracarboxamide.
What is the SMILES notation for cobalt;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-tetracarboxamide?
The canonical SMILES for cobalt;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-tetracarboxamide is NC(=O)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(C(N)=O)cc41)-c1ccc(C(N)=O)cc1-3)c1ccc(C(N)=O)cc21.[Co].
What is the InChIKey of cobalt;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-tetracarboxamide?
The InChIKey is KLAQKFFBGZHNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N12O4.Co/c37-25(49)13-1-5-17-21(9-13)33-41-29(17)45-34-22-10-14(26(38)50)2-6-18(22)31(42-34)47-36-24-12-16(28(40)52)4-8-20(24)32(44-36)48-35-23-11-15(27(39)51)3-7-19(23)30(43-35)46-33;/h1-12H,(H2,37,49)(H2,38,50)(H2,39,51)(H2,40,52)(H2,41,42,43,44,45,46,47,48);.
What are the key properties of cobalt;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-tetracarboxamide?
cobalt;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-tetracarboxamide has a molecular weight of 745.59 g/mol, XLogP of 3.26, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;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-tetracarboxamide is sourced from PubChem (CID 135484862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).