bis(bis(trimethylsilyl)azanide);2,4-ditert-butyl-6-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]phenolate;iron(3+)

C40H76FeN3O2Si4 — CID 139042403

IUPACbis(bis(trimethylsilyl)azanide);2,4-ditert-butyl-6-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]phenolate;iron(3+)
SMILESCC(C)(C)C1=C/C(=N\c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])C(=O)C(C(C)(C)C)=C1.C[Si](C)(C)[N-][Si](C)(C)C.C[Si](C)(C)[N-][Si](C)(C)C.[Fe+3]
InChIInChI=1S/C28H41NO2.2C6H18NSi2.Fe/c1-25(2,3)17-13-19(27(7,8)9)23(30)21(15-17)29-22-16-18(26(4,5)6)14-20(24(22)31)28(10,11)12;2*1-8(2,3)7-9(4,5)6;/h13-16,30H,1-12H3;2*1-6H3;/q;2*-1;+3/p-1/b29-22+;;;
InChIKeyXHFMWOPLIFTXIL-UEDSXEBSSA-M
MW799.26 g/mol
LogP13.01
Rot. Bonds5

About bis(bis(trimethylsilyl)azanide);2,4-ditert-butyl-6-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]phenolate;iron(3+)

bis(bis(trimethylsilyl)azanide);2,4-ditert-butyl-6-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]phenolate;iron(3+) (PubChem CID 139042403) has the molecular formula C40H76FeN3O2Si4 and a molecular weight of 799.26 g/mol. Its IUPAC name is bis(bis(trimethylsilyl)azanide);2,4-ditert-butyl-6-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]phenolate;iron(3+).

Molecular Properties

Compound Namebis(bis(trimethylsilyl)azanide);2,4-ditert-butyl-6-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]phenolate;iron(3+)
PubChem CID139042403
Molecular FormulaC40H76FeN3O2Si4
Molecular Weight799.26 g/mol
Exact Mass798.44
IUPAC Namebis(bis(trimethylsilyl)azanide);2,4-ditert-butyl-6-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]phenolate;iron(3+)
SMILESCC(C)(C)C1=C/C(=N\c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])C(=O)C(C(C)(C)C)=C1.C[Si](C)(C)[N-][Si](C)(C)C.C[Si](C)(C)[N-][Si](C)(C)C.[Fe+3]
InChIInChI=1S/C28H41NO2.2C6H18NSi2.Fe/c1-25(2,3)17-13-19(27(7,8)9)23(30)21(15-17)29-22-16-18(26(4,5)6)14-20(24(22)31)28(10,11)12;2*1-8(2,3)7-9(4,5)6;/h13-16,30H,1-12H3;2*1-6H3;/q;2*-1;+3/p-1/b29-22+;;;
InChIKeyXHFMWOPLIFTXIL-UEDSXEBSSA-M
XLogP13.01
TPSA80.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.26
LogP ≤ 513.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(bis(trimethylsilyl)azanide);2,4-ditert-butyl-6-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]phenolate;iron(3+)?
The IUPAC name of bis(bis(trimethylsilyl)azanide);2,4-ditert-butyl-6-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]phenolate;iron(3+) (CID 139042403) is bis(bis(trimethylsilyl)azanide);2,4-ditert-butyl-6-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]phenolate;iron(3+).
What is the SMILES notation for bis(bis(trimethylsilyl)azanide);2,4-ditert-butyl-6-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]phenolate;iron(3+)?
The canonical SMILES for bis(bis(trimethylsilyl)azanide);2,4-ditert-butyl-6-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]phenolate;iron(3+) is CC(C)(C)C1=C/C(=N\c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])C(=O)C(C(C)(C)C)=C1.C[Si](C)(C)[N-][Si](C)(C)C.C[Si](C)(C)[N-][Si](C)(C)C.[Fe+3].
What is the InChIKey of bis(bis(trimethylsilyl)azanide);2,4-ditert-butyl-6-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]phenolate;iron(3+)?
The InChIKey is XHFMWOPLIFTXIL-UEDSXEBSSA-M. The full InChI is InChI=1S/C28H41NO2.2C6H18NSi2.Fe/c1-25(2,3)17-13-19(27(7,8)9)23(30)21(15-17)29-22-16-18(26(4,5)6)14-20(24(22)31)28(10,11)12;2*1-8(2,3)7-9(4,5)6;/h13-16,30H,1-12H3;2*1-6H3;/q;2*-1;+3/p-1/b29-22+;;;.
What are the key properties of bis(bis(trimethylsilyl)azanide);2,4-ditert-butyl-6-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]phenolate;iron(3+)?
bis(bis(trimethylsilyl)azanide);2,4-ditert-butyl-6-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]phenolate;iron(3+) has a molecular weight of 799.26 g/mol, XLogP of 13.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(trimethylsilyl)azanide);2,4-ditert-butyl-6-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]phenolate;iron(3+) is sourced from PubChem (CID 139042403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).