octakis(4-ethylpyridine);bis(manganese(2+));tetraisothiocyanate

C60H72Mn2N12S4 — CID 139147166

IUPACoctakis(4-ethylpyridine);bis(manganese(2+));tetraisothiocyanate
SMILESCCc1ccncc1.CCc1ccncc1.CCc1ccncc1.CCc1ccncc1.CCc1ccncc1.CCc1ccncc1.CCc1ccncc1.CCc1ccncc1.[Mn+2].[Mn+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S
InChIInChI=1S/8C7H9N.4CNS.2Mn/c8*1-2-7-3-5-8-6-4-7;4*2-1-3;;/h8*3-6H,2H2,1H3;;;;;;/q;;;;;;;;4*-1;2*+2
InChIKeyBLIBIQVPVZHMKM-UHFFFAOYSA-N
MW1199.46 g/mol
LogP15.78
Rot. Bonds8

About octakis(4-ethylpyridine);bis(manganese(2+));tetraisothiocyanate

octakis(4-ethylpyridine);bis(manganese(2+));tetraisothiocyanate (PubChem CID 139147166) has the molecular formula C60H72Mn2N12S4 and a molecular weight of 1199.46 g/mol. Its IUPAC name is octakis(4-ethylpyridine);bis(manganese(2+));tetraisothiocyanate.

Molecular Properties

Compound Nameoctakis(4-ethylpyridine);bis(manganese(2+));tetraisothiocyanate
PubChem CID139147166
Molecular FormulaC60H72Mn2N12S4
Molecular Weight1199.46 g/mol
Exact Mass1198.36
IUPAC Nameoctakis(4-ethylpyridine);bis(manganese(2+));tetraisothiocyanate
SMILESCCc1ccncc1.CCc1ccncc1.CCc1ccncc1.CCc1ccncc1.CCc1ccncc1.CCc1ccncc1.CCc1ccncc1.CCc1ccncc1.[Mn+2].[Mn+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S
InChIInChI=1S/8C7H9N.4CNS.2Mn/c8*1-2-7-3-5-8-6-4-7;4*2-1-3;;/h8*3-6H,2H2,1H3;;;;;;/q;;;;;;;;4*-1;2*+2
InChIKeyBLIBIQVPVZHMKM-UHFFFAOYSA-N
XLogP15.78
TPSA192.32 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001199.46
LogP ≤ 515.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-ethylpyridine
CID 142005045
ethane;4-ethylpyridine;methanol
CID 143096814
ethanol;4-ethylpyridine
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CID 167540277
CID 167540277
4-ethylpyridine;(methoxyamino)oxymethane
CID 174441911
1-chlorotetradecane;4-ethylpyridine
CID 70356859
N-[(4-ethylphenyl)methyl]-2-pyridin-4-ylethanamine
CID 54943545
4-[2-bromo-2-(4-ethylphenyl)ethyl]pyridine
CID 66454835
4-[chloro-(4-ethylphenyl)methyl]pyridine
CID 114996829
ethylbenzene;yttrium
CID 59931165
ethylbenzene;isothiocyanic acid
CID 174420484
1-(4-ethylphenyl)-N-methyl-1-pyridin-4-ylmethanamine
CID 43484668

Frequently Asked Questions

What is the IUPAC name of octakis(4-ethylpyridine);bis(manganese(2+));tetraisothiocyanate?
The IUPAC name of octakis(4-ethylpyridine);bis(manganese(2+));tetraisothiocyanate (CID 139147166) is octakis(4-ethylpyridine);bis(manganese(2+));tetraisothiocyanate.
What is the SMILES notation for octakis(4-ethylpyridine);bis(manganese(2+));tetraisothiocyanate?
The canonical SMILES for octakis(4-ethylpyridine);bis(manganese(2+));tetraisothiocyanate is CCc1ccncc1.CCc1ccncc1.CCc1ccncc1.CCc1ccncc1.CCc1ccncc1.CCc1ccncc1.CCc1ccncc1.CCc1ccncc1.[Mn+2].[Mn+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.
What is the InChIKey of octakis(4-ethylpyridine);bis(manganese(2+));tetraisothiocyanate?
The InChIKey is BLIBIQVPVZHMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/8C7H9N.4CNS.2Mn/c8*1-2-7-3-5-8-6-4-7;4*2-1-3;;/h8*3-6H,2H2,1H3;;;;;;/q;;;;;;;;4*-1;2*+2.
What are the key properties of octakis(4-ethylpyridine);bis(manganese(2+));tetraisothiocyanate?
octakis(4-ethylpyridine);bis(manganese(2+));tetraisothiocyanate has a molecular weight of 1199.46 g/mol, XLogP of 15.78, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(4-ethylpyridine);bis(manganese(2+));tetraisothiocyanate is sourced from PubChem (CID 139147166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).