(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

C14H18B2Br6N6O6-2 — CID 139165563

IUPAC(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
SMILESCCCC[B-]12ON=C(Br)/C(Br)=N/O[B-](CCCC)(O/N=C(/Br)C(Br)=NO1)O/N=C(Br)\C(Br)=N\O2
InChIInChI=1S/C14H18B2Br6N6O6/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/b23-9-,24-10+,25-11+,26-12?,27-13-,28-14?
InChIKeyUUWXFBFOMXHGCV-PXYJCFNXSA-N
MW867.38 g/mol
LogP6.84
Rot. Bonds6

About (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

(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 (PubChem CID 139165563) has the molecular formula C14H18B2Br6N6O6-2 and a molecular weight of 867.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139165563
Molecular FormulaC14H18B2Br6N6O6-2
Molecular Weight867.38 g/mol
Exact Mass861.66
IUPAC Name(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
SMILESCCCC[B-]12ON=C(Br)/C(Br)=N/O[B-](CCCC)(O/N=C(/Br)C(Br)=NO1)O/N=C(Br)\C(Br)=N\O2
InChIInChI=1S/C14H18B2Br6N6O6/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/b23-9-,24-10+,25-11+,26-12?,27-13-,28-14?
InChIKeyUUWXFBFOMXHGCV-PXYJCFNXSA-N
XLogP6.84
TPSA129.54 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.38
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC[B-]12ON=C(Br)/C(Br)=N/O[B-](CCCC)(O/N=C(/Br)C(Br)=NO1)O/N=C(Br)\C(Br)=N\O2.
What is the InChIKey of (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?
The InChIKey is UUWXFBFOMXHGCV-PXYJCFNXSA-N. The full InChI is InChI=1S/C14H18B2Br6N6O6/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/b23-9-,24-10+,25-11+,26-12?,27-13-,28-14?.
What are the key properties of (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?
(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 has a molecular weight of 867.38 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 (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 is sourced from PubChem (CID 139165563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).