bis(dichloroiron);dichloromethane;bis(1-pyridin-2-yl-N-(2,4,4-trimethylpentan-2-yl)methanimine)

C29H46Cl6Fe2N4 — CID 162180220

IUPACbis(dichloroiron);dichloromethane;bis(1-pyridin-2-yl-N-(2,4,4-trimethylpentan-2-yl)methanimine)
SMILESCC(C)(C)CC(C)(C)/N=C/c1ccccn1.CC(C)(C)CC(C)(C)/N=C/c1ccccn1.ClCCl.Cl[Fe]Cl.Cl[Fe]Cl
InChIInChI=1S/2C14H22N2.CH2Cl2.4ClH.2Fe/c2*1-13(2,3)11-14(4,5)16-10-12-8-6-7-9-15-12;2-1-3;;;;;;/h2*6-10H,11H2,1-5H3;1H2;4*1H;;/q;;;;;;;2*+2/p-4/b2*16-10+;;;;;;;
InChIKeyZOXNFYNFOCLIGJ-UXXACDDESA-J
MW775.12 g/mol
LogP11.61
Rot. Bonds6

About bis(dichloroiron);dichloromethane;bis(1-pyridin-2-yl-N-(2,4,4-trimethylpentan-2-yl)methanimine)

bis(dichloroiron);dichloromethane;bis(1-pyridin-2-yl-N-(2,4,4-trimethylpentan-2-yl)methanimine) (PubChem CID 162180220) has the molecular formula C29H46Cl6Fe2N4 and a molecular weight of 775.12 g/mol. Its IUPAC name is bis(dichloroiron);dichloromethane;bis(1-pyridin-2-yl-N-(2,4,4-trimethylpentan-2-yl)methanimine).

Molecular Properties

Compound Namebis(dichloroiron);dichloromethane;bis(1-pyridin-2-yl-N-(2,4,4-trimethylpentan-2-yl)methanimine)
PubChem CID162180220
Molecular FormulaC29H46Cl6Fe2N4
Molecular Weight775.12 g/mol
Exact Mass772.06
IUPAC Namebis(dichloroiron);dichloromethane;bis(1-pyridin-2-yl-N-(2,4,4-trimethylpentan-2-yl)methanimine)
SMILESCC(C)(C)CC(C)(C)/N=C/c1ccccn1.CC(C)(C)CC(C)(C)/N=C/c1ccccn1.ClCCl.Cl[Fe]Cl.Cl[Fe]Cl
InChIInChI=1S/2C14H22N2.CH2Cl2.4ClH.2Fe/c2*1-13(2,3)11-14(4,5)16-10-12-8-6-7-9-15-12;2-1-3;;;;;;/h2*6-10H,11H2,1-5H3;1H2;4*1H;;/q;;;;;;;2*+2/p-4/b2*16-10+;;;;;;;
InChIKeyZOXNFYNFOCLIGJ-UXXACDDESA-J
XLogP11.61
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.12
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-Pyridyl)-2-(3-pyridyl)-ethylene
CID 5374801
Tri(chloro)DI(pyridyl)(tertbutylimido)tantalum
CID 15806990
2-Pentyl-1-[12-(2-pentylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium dichloride
CID 24865577
2-N-[(E)-pyridin-2-ylmethylideneamino]-3-N-[(E)-[(3E)-3-[(E)-pyridin-2-ylmethylidenehydrazinylidene]butan-2-ylidene]amino]butane-2,3-diimine
CID 9572006
2-Methyl-4-(pyridin-2-yl)-2-[2-(pyridin-2-yl)ethyl]butanenitrile
CID 238373
2-N,3-N-bis[(E)-pyridin-2-ylmethylideneamino]butane-2,3-diimine
CID 9572005
2-N-[(E)-pyridin-2-ylmethylideneamino]-3-N-[(E)-[(3E)-3-[(E)-[(3E)-3-[(E)-pyridin-2-ylmethylidenehydrazinylidene]butan-2-ylidene]hydrazinylidene]butan-2-ylidene]amino]butane-2,3-diimine
CID 9572007
Bis(2,4-dimethylpyridinio)dichlorocuprate(II)
CID 167098
6-t-Butyl-2,2'-bipyridine
CID 15302114
2,2,3,3-Tetramethyl-5,6-di(2-pyridinyl)-2,3-dihydropyrazine
CID 371495
(E)-2-[2-(3-pyridyl)vinyl]pyridine
CID 114641
N-Methyl-N,N-bis(2-pyridylethyl)amine Trihydrochloride
CID 57362186

Frequently Asked Questions

What is the IUPAC name of bis(dichloroiron);dichloromethane;bis(1-pyridin-2-yl-N-(2,4,4-trimethylpentan-2-yl)methanimine)?
The IUPAC name of bis(dichloroiron);dichloromethane;bis(1-pyridin-2-yl-N-(2,4,4-trimethylpentan-2-yl)methanimine) (CID 162180220) is bis(dichloroiron);dichloromethane;bis(1-pyridin-2-yl-N-(2,4,4-trimethylpentan-2-yl)methanimine).
What is the SMILES notation for bis(dichloroiron);dichloromethane;bis(1-pyridin-2-yl-N-(2,4,4-trimethylpentan-2-yl)methanimine)?
The canonical SMILES for bis(dichloroiron);dichloromethane;bis(1-pyridin-2-yl-N-(2,4,4-trimethylpentan-2-yl)methanimine) is CC(C)(C)CC(C)(C)/N=C/c1ccccn1.CC(C)(C)CC(C)(C)/N=C/c1ccccn1.ClCCl.Cl[Fe]Cl.Cl[Fe]Cl.
What is the InChIKey of bis(dichloroiron);dichloromethane;bis(1-pyridin-2-yl-N-(2,4,4-trimethylpentan-2-yl)methanimine)?
The InChIKey is ZOXNFYNFOCLIGJ-UXXACDDESA-J. The full InChI is InChI=1S/2C14H22N2.CH2Cl2.4ClH.2Fe/c2*1-13(2,3)11-14(4,5)16-10-12-8-6-7-9-15-12;2-1-3;;;;;;/h2*6-10H,11H2,1-5H3;1H2;4*1H;;/q;;;;;;;2*+2/p-4/b2*16-10+;;;;;;;.
What are the key properties of bis(dichloroiron);dichloromethane;bis(1-pyridin-2-yl-N-(2,4,4-trimethylpentan-2-yl)methanimine)?
bis(dichloroiron);dichloromethane;bis(1-pyridin-2-yl-N-(2,4,4-trimethylpentan-2-yl)methanimine) has a molecular weight of 775.12 g/mol, XLogP of 11.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dichloroiron);dichloromethane;bis(1-pyridin-2-yl-N-(2,4,4-trimethylpentan-2-yl)methanimine) is sourced from PubChem (CID 162180220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).