bis(acetonitrile);bis((E)-1,3-diethoxy-3-oxo-2-phenylprop-1-en-1-olate);bis(iron(2+));bis(tris(3,5-diphenylpyrazol-1-yl)boranuide)

C120H104B2Fe2N14O8 — CID 139137798

IUPACbis(acetonitrile);bis((E)-1,3-diethoxy-3-oxo-2-phenylprop-1-en-1-olate);bis(iron(2+));bis(tris(3,5-diphenylpyrazol-1-yl)boranuide)
SMILESCC#N.CC#N.CCOC(=O)/C(=C(\[O-])OCC)c1ccccc1.CCOC(=O)/C(=C(\[O-])OCC)c1ccccc1.[Fe+2].[Fe+2].c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1
InChIInChI=1S/2C45H34BN6.2C13H16O4.2C2H3N.2Fe/c2*1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)46(51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36;2*1-3-16-12(14)11(13(15)17-4-2)10-8-6-5-7-9-10;2*1-2-3;;/h2*1-33,46H;2*5-9,14H,3-4H2,1-2H3;2*1H3;;/q2*-1;;;;;2*+2/p-2/b;;2*12-11+;;;;
InChIKeyGSKXYMKWJKMSGW-CFOVQAFFSA-L
MW2003.56 g/mol
LogP23.56
Rot. Bonds28

About bis(acetonitrile);bis((E)-1,3-diethoxy-3-oxo-2-phenylprop-1-en-1-olate);bis(iron(2+));bis(tris(3,5-diphenylpyrazol-1-yl)boranuide)

bis(acetonitrile);bis((E)-1,3-diethoxy-3-oxo-2-phenylprop-1-en-1-olate);bis(iron(2+));bis(tris(3,5-diphenylpyrazol-1-yl)boranuide) (PubChem CID 139137798) has the molecular formula C120H104B2Fe2N14O8 and a molecular weight of 2003.56 g/mol. Its IUPAC name is bis(acetonitrile);bis((E)-1,3-diethoxy-3-oxo-2-phenylprop-1-en-1-olate);bis(iron(2+));bis(tris(3,5-diphenylpyrazol-1-yl)boranuide).

Molecular Properties

Compound Namebis(acetonitrile);bis((E)-1,3-diethoxy-3-oxo-2-phenylprop-1-en-1-olate);bis(iron(2+));bis(tris(3,5-diphenylpyrazol-1-yl)boranuide)
PubChem CID139137798
Molecular FormulaC120H104B2Fe2N14O8
Molecular Weight2003.56 g/mol
Exact Mass2002.70
IUPAC Namebis(acetonitrile);bis((E)-1,3-diethoxy-3-oxo-2-phenylprop-1-en-1-olate);bis(iron(2+));bis(tris(3,5-diphenylpyrazol-1-yl)boranuide)
SMILESCC#N.CC#N.CCOC(=O)/C(=C(\[O-])OCC)c1ccccc1.CCOC(=O)/C(=C(\[O-])OCC)c1ccccc1.[Fe+2].[Fe+2].c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1
InChIInChI=1S/2C45H34BN6.2C13H16O4.2C2H3N.2Fe/c2*1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)46(51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36;2*1-3-16-12(14)11(13(15)17-4-2)10-8-6-5-7-9-10;2*1-2-3;;/h2*1-33,46H;2*5-9,14H,3-4H2,1-2H3;2*1H3;;/q2*-1;;;;;2*+2/p-2/b;;2*12-11+;;;;
InChIKeyGSKXYMKWJKMSGW-CFOVQAFFSA-L
XLogP23.56
TPSA271.68 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds28
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002003.56
LogP ≤ 523.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);bis((E)-1,3-diethoxy-3-oxo-2-phenylprop-1-en-1-olate);bis(iron(2+));bis(tris(3,5-diphenylpyrazol-1-yl)boranuide)?
The IUPAC name of bis(acetonitrile);bis((E)-1,3-diethoxy-3-oxo-2-phenylprop-1-en-1-olate);bis(iron(2+));bis(tris(3,5-diphenylpyrazol-1-yl)boranuide) (CID 139137798) is bis(acetonitrile);bis((E)-1,3-diethoxy-3-oxo-2-phenylprop-1-en-1-olate);bis(iron(2+));bis(tris(3,5-diphenylpyrazol-1-yl)boranuide).
What is the SMILES notation for bis(acetonitrile);bis((E)-1,3-diethoxy-3-oxo-2-phenylprop-1-en-1-olate);bis(iron(2+));bis(tris(3,5-diphenylpyrazol-1-yl)boranuide)?
The canonical SMILES for bis(acetonitrile);bis((E)-1,3-diethoxy-3-oxo-2-phenylprop-1-en-1-olate);bis(iron(2+));bis(tris(3,5-diphenylpyrazol-1-yl)boranuide) is CC#N.CC#N.CCOC(=O)/C(=C(\[O-])OCC)c1ccccc1.CCOC(=O)/C(=C(\[O-])OCC)c1ccccc1.[Fe+2].[Fe+2].c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1.
What is the InChIKey of bis(acetonitrile);bis((E)-1,3-diethoxy-3-oxo-2-phenylprop-1-en-1-olate);bis(iron(2+));bis(tris(3,5-diphenylpyrazol-1-yl)boranuide)?
The InChIKey is GSKXYMKWJKMSGW-CFOVQAFFSA-L. The full InChI is InChI=1S/2C45H34BN6.2C13H16O4.2C2H3N.2Fe/c2*1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)46(51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36;2*1-3-16-12(14)11(13(15)17-4-2)10-8-6-5-7-9-10;2*1-2-3;;/h2*1-33,46H;2*5-9,14H,3-4H2,1-2H3;2*1H3;;/q2*-1;;;;;2*+2/p-2/b;;2*12-11+;;;;.
What are the key properties of bis(acetonitrile);bis((E)-1,3-diethoxy-3-oxo-2-phenylprop-1-en-1-olate);bis(iron(2+));bis(tris(3,5-diphenylpyrazol-1-yl)boranuide)?
bis(acetonitrile);bis((E)-1,3-diethoxy-3-oxo-2-phenylprop-1-en-1-olate);bis(iron(2+));bis(tris(3,5-diphenylpyrazol-1-yl)boranuide) has a molecular weight of 2003.56 g/mol, XLogP of 23.56, 28 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);bis((E)-1,3-diethoxy-3-oxo-2-phenylprop-1-en-1-olate);bis(iron(2+));bis(tris(3,5-diphenylpyrazol-1-yl)boranuide) is sourced from PubChem (CID 139137798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).