cobalt(2+);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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carbonyl chloride

C33H17ClCoN8O+2 — CID 135800045

About cobalt(2+);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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carbonyl chloride

cobalt(2+);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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carbonyl chloride (PubChem CID 135800045) has the molecular formula C33H17ClCoN8O+2 and a molecular weight of 635.94 g/mol. Its IUPAC name is cobalt(2+);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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carbonyl chloride.

Molecular Properties

• Compound Name: cobalt(2+);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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carbonyl chloride
• PubChem CID: 135800045
• Molecular Formula: C33H17ClCoN8O+2
• Molecular Weight: 635.94 g/mol
• Exact Mass: 635.05
• IUPAC Name: cobalt(2+);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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carbonyl chloride
• SMILES: O=C(Cl)c1ccc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2c1)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4.[Co+2]
• InChI: InChI=1S/C33H17ClN8O.Co/c34-25(43)16-13-14-23-24(15-16)33-41-31-22-12-6-5-11-21(22)29(39-31)37-27-18-8-2-1-7-17(18)26(35-27)36-28-19-9-3-4-10-20(19)30(38-28)40-32(23)42-33;/h1-15H,(H2,35,36,37,38,39,40,41,42);/q;+2
• InChIKey: QKBFZIQCDNMSOM-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.94
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carbonyl chloride?

The IUPAC name of cobalt(2+);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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carbonyl chloride (CID 135800045) is cobalt(2+);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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carbonyl chloride.

What is the SMILES notation for cobalt(2+);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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carbonyl chloride?

The canonical SMILES for cobalt(2+);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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carbonyl chloride is O=C(Cl)c1ccc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2c1)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4.[Co+2].

What is the InChIKey of cobalt(2+);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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carbonyl chloride?

The InChIKey is QKBFZIQCDNMSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H17ClN8O.Co/c34-25(43)16-13-14-23-24(15-16)33-41-31-22-12-6-5-11-21(22)29(39-31)37-27-18-8-2-1-7-17(18)26(35-27)36-28-19-9-3-4-10-20(19)30(38-28)40-32(23)42-33;/h1-15H,(H2,35,36,37,38,39,40,41,42);/q;+2.

What are the key properties of cobalt(2+);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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carbonyl chloride?

cobalt(2+);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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carbonyl chloride has a molecular weight of 635.94 g/mol, XLogP of 7.25, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cobalt(2+);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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carbonyl chloride is sourced from PubChem (CID 135800045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).