dichloromethane;iron(2+);(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide

C56H42BCl2F3FeN6O2 — CID 139136446

IUPACdichloromethane;iron(2+);(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide
SMILESClCCl.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.[Fe+2].c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1
InChIInChI=1S/C45H34BN6.C10H7F3O2.CH2Cl2.Fe/c1-7-19-34(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;11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;2-1-3;/h1-33,46H;1-6,15H;1H2;/q-1;;;+2/p-1/b;9-6-;;
InChIKeyODBMFSPXHOQNAS-PKYZLTAGSA-M
MW1025.55 g/mol
LogP13.03
Rot. Bonds11

About dichloromethane;iron(2+);(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide

dichloromethane;iron(2+);(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide (PubChem CID 139136446) has the molecular formula C56H42BCl2F3FeN6O2 and a molecular weight of 1025.55 g/mol. Its IUPAC name is dichloromethane;iron(2+);(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide.

Molecular Properties

Compound Namedichloromethane;iron(2+);(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide
PubChem CID139136446
Molecular FormulaC56H42BCl2F3FeN6O2
Molecular Weight1025.55 g/mol
Exact Mass1024.21
IUPAC Namedichloromethane;iron(2+);(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide
SMILESClCCl.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.[Fe+2].c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1
InChIInChI=1S/C45H34BN6.C10H7F3O2.CH2Cl2.Fe/c1-7-19-34(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;11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;2-1-3;/h1-33,46H;1-6,15H;1H2;/q-1;;;+2/p-1/b;9-6-;;
InChIKeyODBMFSPXHOQNAS-PKYZLTAGSA-M
XLogP13.03
TPSA93.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.55
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 dichloromethane;iron(2+);(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide?
The IUPAC name of dichloromethane;iron(2+);(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide (CID 139136446) is dichloromethane;iron(2+);(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide.
What is the SMILES notation for dichloromethane;iron(2+);(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide?
The canonical SMILES for dichloromethane;iron(2+);(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide is ClCCl.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.[Fe+2].c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1.
What is the InChIKey of dichloromethane;iron(2+);(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide?
The InChIKey is ODBMFSPXHOQNAS-PKYZLTAGSA-M. The full InChI is InChI=1S/C45H34BN6.C10H7F3O2.CH2Cl2.Fe/c1-7-19-34(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;11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;2-1-3;/h1-33,46H;1-6,15H;1H2;/q-1;;;+2/p-1/b;9-6-;;.
What are the key properties of dichloromethane;iron(2+);(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide?
dichloromethane;iron(2+);(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide has a molecular weight of 1025.55 g/mol, XLogP of 13.03, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;iron(2+);(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139136446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).