dichloromethane;iron(2+);bis([1,2,5]thiadiazolo[3,4-f][1,10]phenanthroline);diisothiocyanate

C27H14Cl2FeN10S4 — CID 139194474

IUPACdichloromethane;iron(2+);bis([1,2,5]thiadiazolo[3,4-f][1,10]phenanthroline);diisothiocyanate
SMILESClCCl.[Fe+2].[N-]=C=S.[N-]=C=S.c1cnc2c(c1)c1nsnc1c1cccnc12.c1cnc2c(c1)c1nsnc1c1cccnc12
InChIInChI=1S/2C12H6N4S.CH2Cl2.2CNS.Fe/c2*1-3-7-9(13-5-1)10-8(4-2-6-14-10)12-11(7)15-17-16-12;3*2-1-3;/h2*1-6H;1H2;;;/q;;;2*-1;+2
InChIKeyWNFJYTAOGNJTCK-UHFFFAOYSA-N
MW733.50 g/mol
LogP8.31
Rot. Bonds

About dichloromethane;iron(2+);bis([1,2,5]thiadiazolo[3,4-f][1,10]phenanthroline);diisothiocyanate

dichloromethane;iron(2+);bis([1,2,5]thiadiazolo[3,4-f][1,10]phenanthroline);diisothiocyanate (PubChem CID 139194474) has the molecular formula C27H14Cl2FeN10S4 and a molecular weight of 733.50 g/mol. Its IUPAC name is dichloromethane;iron(2+);bis([1,2,5]thiadiazolo[3,4-f][1,10]phenanthroline);diisothiocyanate.

Molecular Properties

Compound Namedichloromethane;iron(2+);bis([1,2,5]thiadiazolo[3,4-f][1,10]phenanthroline);diisothiocyanate
PubChem CID139194474
Molecular FormulaC27H14Cl2FeN10S4
Molecular Weight733.50 g/mol
Exact Mass731.90
IUPAC Namedichloromethane;iron(2+);bis([1,2,5]thiadiazolo[3,4-f][1,10]phenanthroline);diisothiocyanate
SMILESClCCl.[Fe+2].[N-]=C=S.[N-]=C=S.c1cnc2c(c1)c1nsnc1c1cccnc12.c1cnc2c(c1)c1nsnc1c1cccnc12
InChIInChI=1S/2C12H6N4S.CH2Cl2.2CNS.Fe/c2*1-3-7-9(13-5-1)10-8(4-2-6-14-10)12-11(7)15-17-16-12;3*2-1-3;/h2*1-6H;1H2;;;/q;;;2*-1;+2
InChIKeyWNFJYTAOGNJTCK-UHFFFAOYSA-N
XLogP8.31
TPSA147.72 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.50
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dichloromethane;iron(2+);bis([1,2,5]thiadiazolo[3,4-f][1,10]phenanthroline);diisothiocyanate?
The IUPAC name of dichloromethane;iron(2+);bis([1,2,5]thiadiazolo[3,4-f][1,10]phenanthroline);diisothiocyanate (CID 139194474) is dichloromethane;iron(2+);bis([1,2,5]thiadiazolo[3,4-f][1,10]phenanthroline);diisothiocyanate.
What is the SMILES notation for dichloromethane;iron(2+);bis([1,2,5]thiadiazolo[3,4-f][1,10]phenanthroline);diisothiocyanate?
The canonical SMILES for dichloromethane;iron(2+);bis([1,2,5]thiadiazolo[3,4-f][1,10]phenanthroline);diisothiocyanate is ClCCl.[Fe+2].[N-]=C=S.[N-]=C=S.c1cnc2c(c1)c1nsnc1c1cccnc12.c1cnc2c(c1)c1nsnc1c1cccnc12.
What is the InChIKey of dichloromethane;iron(2+);bis([1,2,5]thiadiazolo[3,4-f][1,10]phenanthroline);diisothiocyanate?
The InChIKey is WNFJYTAOGNJTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H6N4S.CH2Cl2.2CNS.Fe/c2*1-3-7-9(13-5-1)10-8(4-2-6-14-10)12-11(7)15-17-16-12;3*2-1-3;/h2*1-6H;1H2;;;/q;;;2*-1;+2.
What are the key properties of dichloromethane;iron(2+);bis([1,2,5]thiadiazolo[3,4-f][1,10]phenanthroline);diisothiocyanate?
dichloromethane;iron(2+);bis([1,2,5]thiadiazolo[3,4-f][1,10]phenanthroline);diisothiocyanate has a molecular weight of 733.50 g/mol, XLogP of 8.31, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;iron(2+);bis([1,2,5]thiadiazolo[3,4-f][1,10]phenanthroline);diisothiocyanate is sourced from PubChem (CID 139194474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).