(3Z,9Z,14Z,16Z,20Z,22Z)-1,12-dibutyl-15,16,21,22-tetrachloro-2,11,13,18,19,24-hexaoxa-3,5,8,10,14,17,20,23-octaza-1,12-diboranuidatricyclo[10.6.6.04,9]tetracosa-3,9,14,16,20,22-hexaene;iron(2+)

C16H24B2Cl4FeN8O6 — CID 139178184

IUPAC(3Z,9Z,14Z,16Z,20Z,22Z)-1,12-dibutyl-15,16,21,22-tetrachloro-2,11,13,18,19,24-hexaoxa-3,5,8,10,14,17,20,23-octaza-1,12-diboranuidatricyclo[10.6.6.04,9]tetracosa-3,9,14,16,20,22-hexaene;iron(2+)
SMILESCCCC[B-]12ON=C(Cl)/C(Cl)=N/O[B-](CCCC)(O/N=C(Cl)/C(Cl)=N/O1)O/N=C1\NCCN\C1=N/O2.[Fe+2]
InChIInChI=1S/C16H24B2Cl4N8O6.Fe/c1-3-5-7-17-31-25-11(19)13(21)27-33-18(8-6-4-2,34-28-14(22)12(20)26-32-17)36-30-16-15(29-35-17)23-9-10-24-16;/h3-10H2,1-2H3,(H,23,29)(H,24,30);/q-2;+2/b25-11-,26-12-,27-13-,28-14?;
InChIKeyAKFNYDHNYXKRMX-BEINBWASSA-N
MW643.70 g/mol
LogP3.62
Rot. Bonds6

About (3Z,9Z,14Z,16Z,20Z,22Z)-1,12-dibutyl-15,16,21,22-tetrachloro-2,11,13,18,19,24-hexaoxa-3,5,8,10,14,17,20,23-octaza-1,12-diboranuidatricyclo[10.6.6.04,9]tetracosa-3,9,14,16,20,22-hexaene;iron(2+)

(3Z,9Z,14Z,16Z,20Z,22Z)-1,12-dibutyl-15,16,21,22-tetrachloro-2,11,13,18,19,24-hexaoxa-3,5,8,10,14,17,20,23-octaza-1,12-diboranuidatricyclo[10.6.6.04,9]tetracosa-3,9,14,16,20,22-hexaene;iron(2+) (PubChem CID 139178184) has the molecular formula C16H24B2Cl4FeN8O6 and a molecular weight of 643.70 g/mol. Its IUPAC name is (3Z,9Z,14Z,16Z,20Z,22Z)-1,12-dibutyl-15,16,21,22-tetrachloro-2,11,13,18,19,24-hexaoxa-3,5,8,10,14,17,20,23-octaza-1,12-diboranuidatricyclo[10.6.6.04,9]tetracosa-3,9,14,16,20,22-hexaene;iron(2+).

Molecular Properties

Compound Name(3Z,9Z,14Z,16Z,20Z,22Z)-1,12-dibutyl-15,16,21,22-tetrachloro-2,11,13,18,19,24-hexaoxa-3,5,8,10,14,17,20,23-octaza-1,12-diboranuidatricyclo[10.6.6.04,9]tetracosa-3,9,14,16,20,22-hexaene;iron(2+)
PubChem CID139178184
Molecular FormulaC16H24B2Cl4FeN8O6
Molecular Weight643.70 g/mol
Exact Mass642.01
IUPAC Name(3Z,9Z,14Z,16Z,20Z,22Z)-1,12-dibutyl-15,16,21,22-tetrachloro-2,11,13,18,19,24-hexaoxa-3,5,8,10,14,17,20,23-octaza-1,12-diboranuidatricyclo[10.6.6.04,9]tetracosa-3,9,14,16,20,22-hexaene;iron(2+)
SMILESCCCC[B-]12ON=C(Cl)/C(Cl)=N/O[B-](CCCC)(O/N=C(Cl)/C(Cl)=N/O1)O/N=C1\NCCN\C1=N/O2.[Fe+2]
InChIInChI=1S/C16H24B2Cl4N8O6.Fe/c1-3-5-7-17-31-25-11(19)13(21)27-33-18(8-6-4-2,34-28-14(22)12(20)26-32-17)36-30-16-15(29-35-17)23-9-10-24-16;/h3-10H2,1-2H3,(H,23,29)(H,24,30);/q-2;+2/b25-11-,26-12-,27-13-,28-14?;
InChIKeyAKFNYDHNYXKRMX-BEINBWASSA-N
XLogP3.62
TPSA153.60 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.70
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (3Z,9Z,14Z,16Z,20Z,22Z)-1,12-dibutyl-15,16,21,22-tetrachloro-2,11,13,18,19,24-hexaoxa-3,5,8,10,14,17,20,23-octaza-1,12-diboranuidatricyclo[10.6.6.04,9]tetracosa-3,9,14,16,20,22-hexaene;iron(2+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,9Z,14Z,16Z,20Z,22Z)-1,12-dibutyl-15,16,21,22-tetrachloro-2,11,13,18,19,24-hexaoxa-3,5,8,10,14,17,20,23-octaza-1,12-diboranuidatricyclo[10.6.6.04,9]tetracosa-3,9,14,16,20,22-hexaene;iron(2+)?
The IUPAC name of (3Z,9Z,14Z,16Z,20Z,22Z)-1,12-dibutyl-15,16,21,22-tetrachloro-2,11,13,18,19,24-hexaoxa-3,5,8,10,14,17,20,23-octaza-1,12-diboranuidatricyclo[10.6.6.04,9]tetracosa-3,9,14,16,20,22-hexaene;iron(2+) (CID 139178184) is (3Z,9Z,14Z,16Z,20Z,22Z)-1,12-dibutyl-15,16,21,22-tetrachloro-2,11,13,18,19,24-hexaoxa-3,5,8,10,14,17,20,23-octaza-1,12-diboranuidatricyclo[10.6.6.04,9]tetracosa-3,9,14,16,20,22-hexaene;iron(2+).
What is the SMILES notation for (3Z,9Z,14Z,16Z,20Z,22Z)-1,12-dibutyl-15,16,21,22-tetrachloro-2,11,13,18,19,24-hexaoxa-3,5,8,10,14,17,20,23-octaza-1,12-diboranuidatricyclo[10.6.6.04,9]tetracosa-3,9,14,16,20,22-hexaene;iron(2+)?
The canonical SMILES for (3Z,9Z,14Z,16Z,20Z,22Z)-1,12-dibutyl-15,16,21,22-tetrachloro-2,11,13,18,19,24-hexaoxa-3,5,8,10,14,17,20,23-octaza-1,12-diboranuidatricyclo[10.6.6.04,9]tetracosa-3,9,14,16,20,22-hexaene;iron(2+) is CCCC[B-]12ON=C(Cl)/C(Cl)=N/O[B-](CCCC)(O/N=C(Cl)/C(Cl)=N/O1)O/N=C1\NCCN\C1=N/O2.[Fe+2].
What is the InChIKey of (3Z,9Z,14Z,16Z,20Z,22Z)-1,12-dibutyl-15,16,21,22-tetrachloro-2,11,13,18,19,24-hexaoxa-3,5,8,10,14,17,20,23-octaza-1,12-diboranuidatricyclo[10.6.6.04,9]tetracosa-3,9,14,16,20,22-hexaene;iron(2+)?
The InChIKey is AKFNYDHNYXKRMX-BEINBWASSA-N. The full InChI is InChI=1S/C16H24B2Cl4N8O6.Fe/c1-3-5-7-17-31-25-11(19)13(21)27-33-18(8-6-4-2,34-28-14(22)12(20)26-32-17)36-30-16-15(29-35-17)23-9-10-24-16;/h3-10H2,1-2H3,(H,23,29)(H,24,30);/q-2;+2/b25-11-,26-12-,27-13-,28-14?;.
What are the key properties of (3Z,9Z,14Z,16Z,20Z,22Z)-1,12-dibutyl-15,16,21,22-tetrachloro-2,11,13,18,19,24-hexaoxa-3,5,8,10,14,17,20,23-octaza-1,12-diboranuidatricyclo[10.6.6.04,9]tetracosa-3,9,14,16,20,22-hexaene;iron(2+)?
(3Z,9Z,14Z,16Z,20Z,22Z)-1,12-dibutyl-15,16,21,22-tetrachloro-2,11,13,18,19,24-hexaoxa-3,5,8,10,14,17,20,23-octaza-1,12-diboranuidatricyclo[10.6.6.04,9]tetracosa-3,9,14,16,20,22-hexaene;iron(2+) has a molecular weight of 643.70 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,9Z,14Z,16Z,20Z,22Z)-1,12-dibutyl-15,16,21,22-tetrachloro-2,11,13,18,19,24-hexaoxa-3,5,8,10,14,17,20,23-octaza-1,12-diboranuidatricyclo[10.6.6.04,9]tetracosa-3,9,14,16,20,22-hexaene;iron(2+) is sourced from PubChem (CID 139178184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).