cobalt(2+);(3Z,5Z,10Z,12Z,16Z,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

C14H18B2Br6CoN6O6 — CID 139165564

IUPACcobalt(2+);(3Z,5Z,10Z,12Z,16Z,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
SMILESCCCC[B-]12ON=C(Br)/C(Br)=N/O[B-](CCCC)(O/N=C(Br)\C(Br)=N\O1)O/N=C(Br)\C(Br)=N\O2.[Co+2]
InChIInChI=1S/C14H18B2Br6N6O6.Co/c1-3-5-7-15-29-23-9(17)12(20)26-32-16(8-6-4-2,33-27-13(21)10(18)24-30-15)34-28-14(22)11(19)25-31-15;/h3-8H2,1-2H3;/q-2;+2/b23-9-,24-10-,25-11?,26-12+,27-13+,28-14-;
InChIKeyNBDWQSHEJOESRP-NQHZBQPJSA-N
MW926.31 g/mol
LogP6.84
Rot. Bonds6

About cobalt(2+);(3Z,5Z,10Z,12Z,16Z,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

cobalt(2+);(3Z,5Z,10Z,12Z,16Z,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 (PubChem CID 139165564) has the molecular formula C14H18B2Br6CoN6O6 and a molecular weight of 926.31 g/mol. Its IUPAC name is cobalt(2+);(3Z,5Z,10Z,12Z,16Z,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.

Molecular Properties

Compound Namecobalt(2+);(3Z,5Z,10Z,12Z,16Z,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
PubChem CID139165564
Molecular FormulaC14H18B2Br6CoN6O6
Molecular Weight926.31 g/mol
Exact Mass920.59
IUPAC Namecobalt(2+);(3Z,5Z,10Z,12Z,16Z,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
SMILESCCCC[B-]12ON=C(Br)/C(Br)=N/O[B-](CCCC)(O/N=C(Br)\C(Br)=N\O1)O/N=C(Br)\C(Br)=N\O2.[Co+2]
InChIInChI=1S/C14H18B2Br6N6O6.Co/c1-3-5-7-15-29-23-9(17)12(20)26-32-16(8-6-4-2,33-27-13(21)10(18)24-30-15)34-28-14(22)11(19)25-31-15;/h3-8H2,1-2H3;/q-2;+2/b23-9-,24-10-,25-11?,26-12+,27-13+,28-14-;
InChIKeyNBDWQSHEJOESRP-NQHZBQPJSA-N
XLogP6.84
TPSA129.54 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.31
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze cobalt(2+);(3Z,5Z,10Z,12Z,16Z,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of cobalt(2+);(3Z,5Z,10Z,12Z,16Z,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?
The IUPAC name of cobalt(2+);(3Z,5Z,10Z,12Z,16Z,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 139165564) is cobalt(2+);(3Z,5Z,10Z,12Z,16Z,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.
What is the SMILES notation for cobalt(2+);(3Z,5Z,10Z,12Z,16Z,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?
The canonical SMILES for cobalt(2+);(3Z,5Z,10Z,12Z,16Z,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 is CCCC[B-]12ON=C(Br)/C(Br)=N/O[B-](CCCC)(O/N=C(Br)\C(Br)=N\O1)O/N=C(Br)\C(Br)=N\O2.[Co+2].
What is the InChIKey of cobalt(2+);(3Z,5Z,10Z,12Z,16Z,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?
The InChIKey is NBDWQSHEJOESRP-NQHZBQPJSA-N. The full InChI is InChI=1S/C14H18B2Br6N6O6.Co/c1-3-5-7-15-29-23-9(17)12(20)26-32-16(8-6-4-2,33-27-13(21)10(18)24-30-15)34-28-14(22)11(19)25-31-15;/h3-8H2,1-2H3;/q-2;+2/b23-9-,24-10-,25-11?,26-12+,27-13+,28-14-;.
What are the key properties of cobalt(2+);(3Z,5Z,10Z,12Z,16Z,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?
cobalt(2+);(3Z,5Z,10Z,12Z,16Z,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 has a molecular weight of 926.31 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);(3Z,5Z,10Z,12Z,16Z,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 is sourced from PubChem (CID 139165564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).