dichloromethane;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);isoselenocyanate

C34H24Cl2FeN5O2Se — CID 139120327

IUPACdichloromethane;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);isoselenocyanate
SMILESClCCl.[Fe+3].[N-]=C=[Se].[O-]c1ccccc1/C=N/c1cccc2cccnc12.[O-]c1ccccc1C=Nc1cccc2cccnc12
InChIInChI=1S/2C16H12N2O.CH2Cl2.CNSe.Fe/c2*19-15-9-2-1-5-13(15)11-18-14-8-3-6-12-7-4-10-17-16(12)14;2*2-1-3;/h2*1-11,19H;1H2;;/q;;;-1;+3/p-2/b18-11+;;;;
InChIKeyBVLNTXWJUAZAGQ-HSEBTKBPSA-L
MW740.31 g/mol
LogP7.17
Rot. Bonds4

About dichloromethane;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);isoselenocyanate

dichloromethane;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);isoselenocyanate (PubChem CID 139120327) has the molecular formula C34H24Cl2FeN5O2Se and a molecular weight of 740.31 g/mol. Its IUPAC name is dichloromethane;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);isoselenocyanate.

Molecular Properties

Compound Namedichloromethane;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);isoselenocyanate
PubChem CID139120327
Molecular FormulaC34H24Cl2FeN5O2Se
Molecular Weight740.31 g/mol
Exact Mass739.98
IUPAC Namedichloromethane;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);isoselenocyanate
SMILESClCCl.[Fe+3].[N-]=C=[Se].[O-]c1ccccc1/C=N/c1cccc2cccnc12.[O-]c1ccccc1C=Nc1cccc2cccnc12
InChIInChI=1S/2C16H12N2O.CH2Cl2.CNSe.Fe/c2*19-15-9-2-1-5-13(15)11-18-14-8-3-6-12-7-4-10-17-16(12)14;2*2-1-3;/h2*1-11,19H;1H2;;/q;;;-1;+3/p-2/b18-11+;;;;
InChIKeyBVLNTXWJUAZAGQ-HSEBTKBPSA-L
XLogP7.17
TPSA118.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.31
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-2-ol;trifluoromethanesulfonate
CID 139049827
Bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-1-ol;trifluoromethanesulfonate
CID 139049828
Ethanol;bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);trifluoromethanesulfonate
CID 139049829
Acetonitrile;bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);trifluoromethanesulfonate
CID 139049830
Bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-2-one;trifluoromethanesulfonate
CID 139049831
zinc;2,6-ditert-butylphenolate;dichloromethane;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate
CID 139160116
Bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;trifluoromethanesulfonate
CID 139183300
Bis(trifluoromethylsulfonyl)azanide;bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+)
CID 139187974
Tetrakis(4-methylphenolate);bis(1,10-phenanthroline);bis(platinum(2+))
CID 139044461
Benzene-1,2-diolate;palladium(2+);1,10-phenanthroline;dihydrate
CID 139066065
Copper bis(2-(quinolin-3-yliminomethyl)phenolate)
CID 139067163
dizinc;bis(2,6-ditert-butylphenolate);bis(dichloromethane);bis((Z)-4-(2-phenylquinolin-8-yl)iminopent-2-en-2-olate)
CID 139107143

Frequently Asked Questions

What is the IUPAC name of dichloromethane;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);isoselenocyanate?
The IUPAC name of dichloromethane;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);isoselenocyanate (CID 139120327) is dichloromethane;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);isoselenocyanate.
What is the SMILES notation for dichloromethane;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);isoselenocyanate?
The canonical SMILES for dichloromethane;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);isoselenocyanate is ClCCl.[Fe+3].[N-]=C=[Se].[O-]c1ccccc1/C=N/c1cccc2cccnc12.[O-]c1ccccc1C=Nc1cccc2cccnc12.
What is the InChIKey of dichloromethane;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);isoselenocyanate?
The InChIKey is BVLNTXWJUAZAGQ-HSEBTKBPSA-L. The full InChI is InChI=1S/2C16H12N2O.CH2Cl2.CNSe.Fe/c2*19-15-9-2-1-5-13(15)11-18-14-8-3-6-12-7-4-10-17-16(12)14;2*2-1-3;/h2*1-11,19H;1H2;;/q;;;-1;+3/p-2/b18-11+;;;;.
What are the key properties of dichloromethane;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);isoselenocyanate?
dichloromethane;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);isoselenocyanate has a molecular weight of 740.31 g/mol, XLogP of 7.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);isoselenocyanate is sourced from PubChem (CID 139120327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).