cobalt(2+);(3E,5E,10E,12E,16E,18E)-1,8-dibutyl-4,5,11,12,17,18-hexakis-phenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene

C50H48B2CoN6O6 — CID 139043765

IUPACcobalt(2+);(3E,5E,10E,12E,16E,18E)-1,8-dibutyl-4,5,11,12,17,18-hexakis-phenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene
SMILESCCCC[B-]12ON=C(c3ccccc3)/C(c3ccccc3)=N/O[B-](CCCC)(O/N=C(c3ccccc3)/C(c3ccccc3)=N/O1)O/N=C(c1ccccc1)/C(c1ccccc1)=N/O2.[Co+2]
InChIInChI=1S/C50H48B2N6O6.Co/c1-3-5-37-51-59-53-45(39-25-13-7-14-26-39)48(42-31-19-10-20-32-42)56-62-52(38-6-4-2,63-57-49(43-33-21-11-22-34-43)46(54-60-51)40-27-15-8-16-28-40)64-58-50(44-35-23-12-24-36-44)47(55-61-51)41-29-17-9-18-30-41;/h7-36H,3-6,37-38H2,1-2H3;/q-2;+2/b53-45+,54-46+,55-47+,56-48+,57-49+,58-50?;
InChIKeyOXQPKEYVCUSTIZ-WQGUBZGZSA-N
MW909.53 g/mol
LogP11.01
Rot. Bonds12

About cobalt(2+);(3E,5E,10E,12E,16E,18E)-1,8-dibutyl-4,5,11,12,17,18-hexakis-phenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene

cobalt(2+);(3E,5E,10E,12E,16E,18E)-1,8-dibutyl-4,5,11,12,17,18-hexakis-phenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene (PubChem CID 139043765) has the molecular formula C50H48B2CoN6O6 and a molecular weight of 909.53 g/mol. Its IUPAC name is cobalt(2+);(3E,5E,10E,12E,16E,18E)-1,8-dibutyl-4,5,11,12,17,18-hexakis-phenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene.

Molecular Properties

Compound Namecobalt(2+);(3E,5E,10E,12E,16E,18E)-1,8-dibutyl-4,5,11,12,17,18-hexakis-phenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene
PubChem CID139043765
Molecular FormulaC50H48B2CoN6O6
Molecular Weight909.53 g/mol
Exact Mass909.32
IUPAC Namecobalt(2+);(3E,5E,10E,12E,16E,18E)-1,8-dibutyl-4,5,11,12,17,18-hexakis-phenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene
SMILESCCCC[B-]12ON=C(c3ccccc3)/C(c3ccccc3)=N/O[B-](CCCC)(O/N=C(c3ccccc3)/C(c3ccccc3)=N/O1)O/N=C(c1ccccc1)/C(c1ccccc1)=N/O2.[Co+2]
InChIInChI=1S/C50H48B2N6O6.Co/c1-3-5-37-51-59-53-45(39-25-13-7-14-26-39)48(42-31-19-10-20-32-42)56-62-52(38-6-4-2,63-57-49(43-33-21-11-22-34-43)46(54-60-51)40-27-15-8-16-28-40)64-58-50(44-35-23-12-24-36-44)47(55-61-51)41-29-17-9-18-30-41;/h7-36H,3-6,37-38H2,1-2H3;/q-2;+2/b53-45+,54-46+,55-47+,56-48+,57-49+,58-50?;
InChIKeyOXQPKEYVCUSTIZ-WQGUBZGZSA-N
XLogP11.01
TPSA129.54 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.53
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze cobalt(2+);(3E,5E,10E,12E,16E,18E)-1,8-dibutyl-4,5,11,12,17,18-hexakis-phenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene with MolForge

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Related Compounds

(3Z,5Z,10Z,18Z)-4,5,11,12,17,18-hexabromo-1,8-dibutyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene
CID 139165563
(5Z,10E,12E,16E,18E)-4,5-dibutoxy-1,8-difluoro-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene
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lithium;methanidylbenzene;pentane
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5-bromo-4-hexyl-1,2-diphenylimidazole
CID 142289117

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);(3E,5E,10E,12E,16E,18E)-1,8-dibutyl-4,5,11,12,17,18-hexakis-phenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene?
The IUPAC name of cobalt(2+);(3E,5E,10E,12E,16E,18E)-1,8-dibutyl-4,5,11,12,17,18-hexakis-phenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene (CID 139043765) is cobalt(2+);(3E,5E,10E,12E,16E,18E)-1,8-dibutyl-4,5,11,12,17,18-hexakis-phenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene.
What is the SMILES notation for cobalt(2+);(3E,5E,10E,12E,16E,18E)-1,8-dibutyl-4,5,11,12,17,18-hexakis-phenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene?
The canonical SMILES for cobalt(2+);(3E,5E,10E,12E,16E,18E)-1,8-dibutyl-4,5,11,12,17,18-hexakis-phenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene is CCCC[B-]12ON=C(c3ccccc3)/C(c3ccccc3)=N/O[B-](CCCC)(O/N=C(c3ccccc3)/C(c3ccccc3)=N/O1)O/N=C(c1ccccc1)/C(c1ccccc1)=N/O2.[Co+2].
What is the InChIKey of cobalt(2+);(3E,5E,10E,12E,16E,18E)-1,8-dibutyl-4,5,11,12,17,18-hexakis-phenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene?
The InChIKey is OXQPKEYVCUSTIZ-WQGUBZGZSA-N. The full InChI is InChI=1S/C50H48B2N6O6.Co/c1-3-5-37-51-59-53-45(39-25-13-7-14-26-39)48(42-31-19-10-20-32-42)56-62-52(38-6-4-2,63-57-49(43-33-21-11-22-34-43)46(54-60-51)40-27-15-8-16-28-40)64-58-50(44-35-23-12-24-36-44)47(55-61-51)41-29-17-9-18-30-41;/h7-36H,3-6,37-38H2,1-2H3;/q-2;+2/b53-45+,54-46+,55-47+,56-48+,57-49+,58-50?;.
What are the key properties of cobalt(2+);(3E,5E,10E,12E,16E,18E)-1,8-dibutyl-4,5,11,12,17,18-hexakis-phenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene?
cobalt(2+);(3E,5E,10E,12E,16E,18E)-1,8-dibutyl-4,5,11,12,17,18-hexakis-phenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene has a molecular weight of 909.53 g/mol, XLogP of 11.01, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);(3E,5E,10E,12E,16E,18E)-1,8-dibutyl-4,5,11,12,17,18-hexakis-phenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene is sourced from PubChem (CID 139043765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).