bis((6Z)-2,4-ditert-butyl-6-[[2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one);iron;hydrate

C64H98Fe2N4O5 — CID 11491687

IUPACbis((6Z)-2,4-ditert-butyl-6-[[2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one);iron;hydrate
SMILESCC(C)(C)C1=C/C(=C/NCCN/C=C2/C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.CC(C)(C)C1=C/C(=C/NCCN/C=C2/C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.O.[Fe].[Fe]
InChIInChI=1S/2C32H48N2O2.2Fe.H2O/c2*1-29(2,3)23-15-21(27(35)25(17-23)31(7,8)9)19-33-13-14-34-20-22-16-24(30(4,5)6)18-26(28(22)36)32(10,11)12;;;/h2*15-20,33-34H,13-14H2,1-12H3;;;1H2/b2*21-19-,22-20-;;;
InChIKeyVEAQGUQKMCNDRY-HPWNKPAISA-N
MW1115.20 g/mol
LogP13.15
Rot. Bonds10

About bis((6Z)-2,4-ditert-butyl-6-[[2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one);iron;hydrate

bis((6Z)-2,4-ditert-butyl-6-[[2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one);iron;hydrate (PubChem CID 11491687) has the molecular formula C64H98Fe2N4O5 and a molecular weight of 1115.20 g/mol. Its IUPAC name is bis((6Z)-2,4-ditert-butyl-6-[[2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one);iron;hydrate.

Molecular Properties

Compound Namebis((6Z)-2,4-ditert-butyl-6-[[2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one);iron;hydrate
PubChem CID11491687
Molecular FormulaC64H98Fe2N4O5
Molecular Weight1115.20 g/mol
Exact Mass1114.62
IUPAC Namebis((6Z)-2,4-ditert-butyl-6-[[2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one);iron;hydrate
SMILESCC(C)(C)C1=C/C(=C/NCCN/C=C2/C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.CC(C)(C)C1=C/C(=C/NCCN/C=C2/C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.O.[Fe].[Fe]
InChIInChI=1S/2C32H48N2O2.2Fe.H2O/c2*1-29(2,3)23-15-21(27(35)25(17-23)31(7,8)9)19-33-13-14-34-20-22-16-24(30(4,5)6)18-26(28(22)36)32(10,11)12;;;/h2*15-20,33-34H,13-14H2,1-12H3;;;1H2/b2*21-19-,22-20-;;;
InChIKeyVEAQGUQKMCNDRY-HPWNKPAISA-N
XLogP13.15
TPSA147.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001115.20
LogP ≤ 513.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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((6Z)-2,4-ditert-butyl-6-[[2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one);iron;hydrate?
The IUPAC name of bis((6Z)-2,4-ditert-butyl-6-[[2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one);iron;hydrate (CID 11491687) is bis((6Z)-2,4-ditert-butyl-6-[[2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one);iron;hydrate.
What is the SMILES notation for bis((6Z)-2,4-ditert-butyl-6-[[2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one);iron;hydrate?
The canonical SMILES for bis((6Z)-2,4-ditert-butyl-6-[[2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one);iron;hydrate is CC(C)(C)C1=C/C(=C/NCCN/C=C2/C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.CC(C)(C)C1=C/C(=C/NCCN/C=C2/C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.O.[Fe].[Fe].
What is the InChIKey of bis((6Z)-2,4-ditert-butyl-6-[[2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one);iron;hydrate?
The InChIKey is VEAQGUQKMCNDRY-HPWNKPAISA-N. The full InChI is InChI=1S/2C32H48N2O2.2Fe.H2O/c2*1-29(2,3)23-15-21(27(35)25(17-23)31(7,8)9)19-33-13-14-34-20-22-16-24(30(4,5)6)18-26(28(22)36)32(10,11)12;;;/h2*15-20,33-34H,13-14H2,1-12H3;;;1H2/b2*21-19-,22-20-;;;.
What are the key properties of bis((6Z)-2,4-ditert-butyl-6-[[2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one);iron;hydrate?
bis((6Z)-2,4-ditert-butyl-6-[[2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one);iron;hydrate has a molecular weight of 1115.20 g/mol, XLogP of 13.15, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((6Z)-2,4-ditert-butyl-6-[[2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one);iron;hydrate is sourced from PubChem (CID 11491687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).