bis(cobalt(2+));oxolane;bis(pyridine);12,12,38,38-tetraethyl-6,18,32,44-tetraza-54,55,57,58-tetrazanidaundecacyclo[47.3.1.18,11.113,16.123,27.134,37.139,42.05,52.019,24.026,31.045,50]octapentaconta-1(53),2,4,6,8,10,13,15,17,19,21,23(56),24,26,28,30,32,34,36,39,41,43,45,47,49,51-hexacosaene

C84H90Co2N10O4 — CID 139157593

About bis(cobalt(2+));oxolane;bis(pyridine);12,12,38,38-tetraethyl-6,18,32,44-tetraza-54,55,57,58-tetrazanidaundecacyclo[47.3.1.18,11.113,16.123,27.134,37.139,42.05,52.019,24.026,31.045,50]octapentaconta-1(53),2,4,6,8,10,13,15,17,19,21,23(56),24,26,28,30,32,34,36,39,41,43,45,47,49,51-hexacosaene

bis(cobalt(2+));oxolane;bis(pyridine);12,12,38,38-tetraethyl-6,18,32,44-tetraza-54,55,57,58-tetrazanidaundecacyclo[47.3.1.18,11.113,16.123,27.134,37.139,42.05,52.019,24.026,31.045,50]octapentaconta-1(53),2,4,6,8,10,13,15,17,19,21,23(56),24,26,28,30,32,34,36,39,41,43,45,47,49,51-hexacosaene (PubChem CID 139157593) has the molecular formula C84H90Co2N10O4 and a molecular weight of 1421.58 g/mol. Its IUPAC name is bis(cobalt(2+));oxolane;bis(pyridine);12,12,38,38-tetraethyl-6,18,32,44-tetraza-54,55,57,58-tetrazanidaundecacyclo[47.3.1.18,11.113,16.123,27.134,37.139,42.05,52.019,24.026,31.045,50]octapentaconta-1(53),2,4,6,8,10,13,15,17,19,21,23(56),24,26,28,30,32,34,36,39,41,43,45,47,49,51-hexacosaene.

Molecular Properties

• Compound Name: bis(cobalt(2+));oxolane;bis(pyridine);12,12,38,38-tetraethyl-6,18,32,44-tetraza-54,55,57,58-tetrazanidaundecacyclo[47.3.1.18,11.113,16.123,27.134,37.139,42.05,52.019,24.026,31.045,50]octapentaconta-1(53),2,4,6,8,10,13,15,17,19,21,23(56),24,26,28,30,32,34,36,39,41,43,45,47,49,51-hexacosaene
• PubChem CID: 139157593
• Molecular Formula: C84H90Co2N10O4
• Molecular Weight: 1421.58 g/mol
• Exact Mass: 1420.58
• IUPAC Name: bis(cobalt(2+));oxolane;bis(pyridine);12,12,38,38-tetraethyl-6,18,32,44-tetraza-54,55,57,58-tetrazanidaundecacyclo[47.3.1.18,11.113,16.123,27.134,37.139,42.05,52.019,24.026,31.045,50]octapentaconta-1(53),2,4,6,8,10,13,15,17,19,21,23(56),24,26,28,30,32,34,36,39,41,43,45,47,49,51-hexacosaene
• SMILES: C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.CCC1(CC)c2ccc([n-]2)/C=N\c2cccc3cc4cccc(c4cc23)/N=C/c2ccc([n-]2)C(CC)(CC)c2ccc([n-]2)/C=N\c2cccc3cc4cccc(c4cc23)/N=C/c2ccc1[n-]2.[Co+2].[Co+2].c1ccncc1.c1ccncc1
• InChI: InChI=1S/C58H48N8.2C5H5N.4C4H8O.2Co/c1-5-57(6-2)53-25-21-41(63-53)33-59-49-17-9-13-37-29-39-15-11-19-51(47(39)31-45(37)49)61-35-43-23-27-55(65-43)58(7-3,8-4)56-28-24-44(66-56)36-62-52-20-12-16-40-30-38-14-10-18-50(46(38)32-48(40)52)60-34-42-22-26-54(57)64-42;2*1-2-4-6-5-3-1;4*1-2-4-5-3-1;;/h9-36H,5-8H2,1-4H3;2*1-5H;4*1-4H2;;/q-4;;;;;;;2*+2/b59-33-,60-34-,61-35-,62-36+
• InChIKey: FSALDEMUACASPE-VAJUMCIISA-N
• XLogP: 19.00
• TPSA: 168.54 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1421.58
LogP ≤ 5	19.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(cobalt(2+));oxolane;bis(pyridine);12,12,38,38-tetraethyl-6,18,32,44-tetraza-54,55,57,58-tetrazanidaundecacyclo[47.3.1.18,11.113,16.123,27.134,37.139,42.05,52.019,24.026,31.045,50]octapentaconta-1(53),2,4,6,8,10,13,15,17,19,21,23(56),24,26,28,30,32,34,36,39,41,43,45,47,49,51-hexacosaene?

The IUPAC name of bis(cobalt(2+));oxolane;bis(pyridine);12,12,38,38-tetraethyl-6,18,32,44-tetraza-54,55,57,58-tetrazanidaundecacyclo[47.3.1.18,11.113,16.123,27.134,37.139,42.05,52.019,24.026,31.045,50]octapentaconta-1(53),2,4,6,8,10,13,15,17,19,21,23(56),24,26,28,30,32,34,36,39,41,43,45,47,49,51-hexacosaene (CID 139157593) is bis(cobalt(2+));oxolane;bis(pyridine);12,12,38,38-tetraethyl-6,18,32,44-tetraza-54,55,57,58-tetrazanidaundecacyclo[47.3.1.18,11.113,16.123,27.134,37.139,42.05,52.019,24.026,31.045,50]octapentaconta-1(53),2,4,6,8,10,13,15,17,19,21,23(56),24,26,28,30,32,34,36,39,41,43,45,47,49,51-hexacosaene.

What is the SMILES notation for bis(cobalt(2+));oxolane;bis(pyridine);12,12,38,38-tetraethyl-6,18,32,44-tetraza-54,55,57,58-tetrazanidaundecacyclo[47.3.1.18,11.113,16.123,27.134,37.139,42.05,52.019,24.026,31.045,50]octapentaconta-1(53),2,4,6,8,10,13,15,17,19,21,23(56),24,26,28,30,32,34,36,39,41,43,45,47,49,51-hexacosaene?

The canonical SMILES for bis(cobalt(2+));oxolane;bis(pyridine);12,12,38,38-tetraethyl-6,18,32,44-tetraza-54,55,57,58-tetrazanidaundecacyclo[47.3.1.18,11.113,16.123,27.134,37.139,42.05,52.019,24.026,31.045,50]octapentaconta-1(53),2,4,6,8,10,13,15,17,19,21,23(56),24,26,28,30,32,34,36,39,41,43,45,47,49,51-hexacosaene is C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.CCC1(CC)c2ccc([n-]2)/C=N\c2cccc3cc4cccc(c4cc23)/N=C/c2ccc([n-]2)C(CC)(CC)c2ccc([n-]2)/C=N\c2cccc3cc4cccc(c4cc23)/N=C/c2ccc1[n-]2.[Co+2].[Co+2].c1ccncc1.c1ccncc1.

What is the InChIKey of bis(cobalt(2+));oxolane;bis(pyridine);12,12,38,38-tetraethyl-6,18,32,44-tetraza-54,55,57,58-tetrazanidaundecacyclo[47.3.1.18,11.113,16.123,27.134,37.139,42.05,52.019,24.026,31.045,50]octapentaconta-1(53),2,4,6,8,10,13,15,17,19,21,23(56),24,26,28,30,32,34,36,39,41,43,45,47,49,51-hexacosaene?

The InChIKey is FSALDEMUACASPE-VAJUMCIISA-N. The full InChI is InChI=1S/C58H48N8.2C5H5N.4C4H8O.2Co/c1-5-57(6-2)53-25-21-41(63-53)33-59-49-17-9-13-37-29-39-15-11-19-51(47(39)31-45(37)49)61-35-43-23-27-55(65-43)58(7-3,8-4)56-28-24-44(66-56)36-62-52-20-12-16-40-30-38-14-10-18-50(46(38)32-48(40)52)60-34-42-22-26-54(57)64-42;2*1-2-4-6-5-3-1;4*1-2-4-5-3-1;;/h9-36H,5-8H2,1-4H3;2*1-5H;4*1-4H2;;/q-4;;;;;;;2*+2/b59-33-,60-34-,61-35-,62-36+;;;;;;;;.

What are the key properties of bis(cobalt(2+));oxolane;bis(pyridine);12,12,38,38-tetraethyl-6,18,32,44-tetraza-54,55,57,58-tetrazanidaundecacyclo[47.3.1.18,11.113,16.123,27.134,37.139,42.05,52.019,24.026,31.045,50]octapentaconta-1(53),2,4,6,8,10,13,15,17,19,21,23(56),24,26,28,30,32,34,36,39,41,43,45,47,49,51-hexacosaene?

bis(cobalt(2+));oxolane;bis(pyridine);12,12,38,38-tetraethyl-6,18,32,44-tetraza-54,55,57,58-tetrazanidaundecacyclo[47.3.1.18,11.113,16.123,27.134,37.139,42.05,52.019,24.026,31.045,50]octapentaconta-1(53),2,4,6,8,10,13,15,17,19,21,23(56),24,26,28,30,32,34,36,39,41,43,45,47,49,51-hexacosaene has a molecular weight of 1421.58 g/mol, XLogP of 19.00, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(cobalt(2+));oxolane;bis(pyridine);12,12,38,38-tetraethyl-6,18,32,44-tetraza-54,55,57,58-tetrazanidaundecacyclo[47.3.1.18,11.113,16.123,27.134,37.139,42.05,52.019,24.026,31.045,50]octapentaconta-1(53),2,4,6,8,10,13,15,17,19,21,23(56),24,26,28,30,32,34,36,39,41,43,45,47,49,51-hexacosaene is sourced from PubChem (CID 139157593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).