carbanide;iron(2+);1-[5-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-3H-pyrrol-2-yl]-N-(2-methylphenyl)ethanimine;trifluoromethyl sulfite

C24H26F3FeN3O3S — CID 18718547

IUPACcarbanide;iron(2+);1-[5-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-3H-pyrrol-2-yl]-N-(2-methylphenyl)ethanimine;trifluoromethyl sulfite
SMILESC/C(=N\c1ccccc1C)C1=CCC(/C(C)=N/c2ccccc2C)=N1.O=S([O-])OC(F)(F)F.[CH3-].[Fe+2]
InChIInChI=1S/C22H23N3.CHF3O3S.CH3.Fe/c1-15-9-5-7-11-19(15)23-17(3)21-13-14-22(25-21)18(4)24-20-12-8-6-10-16(20)2;2-1(3,4)7-8(5)6;;/h5-13H,14H2,1-4H3;(H,5,6);1H3;/q;;-1;+2/p-1/b23-17+,24-18+;;;
InChIKeyMCKPFHHRYZOTAQ-WACBHLOPSA-M
MW549.40 g/mol
LogP6.68
Rot. Bonds5

About carbanide;iron(2+);1-[5-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-3H-pyrrol-2-yl]-N-(2-methylphenyl)ethanimine;trifluoromethyl sulfite

carbanide;iron(2+);1-[5-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-3H-pyrrol-2-yl]-N-(2-methylphenyl)ethanimine;trifluoromethyl sulfite (PubChem CID 18718547) has the molecular formula C24H26F3FeN3O3S and a molecular weight of 549.40 g/mol. Its IUPAC name is carbanide;iron(2+);1-[5-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-3H-pyrrol-2-yl]-N-(2-methylphenyl)ethanimine;trifluoromethyl sulfite.

Molecular Properties

Compound Namecarbanide;iron(2+);1-[5-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-3H-pyrrol-2-yl]-N-(2-methylphenyl)ethanimine;trifluoromethyl sulfite
PubChem CID18718547
Molecular FormulaC24H26F3FeN3O3S
Molecular Weight549.40 g/mol
Exact Mass549.10
IUPAC Namecarbanide;iron(2+);1-[5-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-3H-pyrrol-2-yl]-N-(2-methylphenyl)ethanimine;trifluoromethyl sulfite
SMILESC/C(=N\c1ccccc1C)C1=CCC(/C(C)=N/c2ccccc2C)=N1.O=S([O-])OC(F)(F)F.[CH3-].[Fe+2]
InChIInChI=1S/C22H23N3.CHF3O3S.CH3.Fe/c1-15-9-5-7-11-19(15)23-17(3)21-13-14-22(25-21)18(4)24-20-12-8-6-10-16(20)2;2-1(3,4)7-8(5)6;;/h5-13H,14H2,1-4H3;(H,5,6);1H3;/q;;-1;+2/p-1/b23-17+,24-18+;;;
InChIKeyMCKPFHHRYZOTAQ-WACBHLOPSA-M
XLogP6.68
TPSA86.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.40
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-anthracen-1-yl-1-[5-(N-anthracen-1-yl-C-methylcarbonimidoyl)-3H-pyrrol-2-yl]ethanimine
CID 18718564
dichloroiron;1-[5-(C-methyl-N-quinolin-8-ylcarbonimidoyl)-3H-pyrrol-2-yl]-N-quinolin-8-ylethanimine
CID 18718832
dichloroiron;N-(4-diphenylphosphanylphenyl)-1-[5-[N-(4-diphenylphosphanylphenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine
CID 18718653
4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]benzenesulfinic acid
CID 166990725
1-[6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-2-pyridinyl]-N-phenylethanimine
CID 177189173
N-(2,6-diethylphenyl)-1-[5-[N-(2,6-diethylphenyl)-C-methylcarbonimidoyl]furan-2-yl]ethanimine;N-(2,6-diethylphenyl)-1-[5-[N-(2,6-diethylphenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine;N-(2,6-dimethylphenyl)-1-[5-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine;N-[2,6-di(propan-2-yl)phenyl]-1-[5-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine;1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]furan-2-yl]-N-(2,4,6-trimethylphenyl)ethanimine;1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-3H-pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)ethanimine
CID 157119318
N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-3H-pyrrol-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine
CID 18719498
ethane;N-(2-methylphenyl)butan-2-imine
CID 142132579
1,1-bis(2-methylphenyl)-N-(trifluoromethyl)methanimine
CID 122210374
methyl 3-(2-methylphenyl)iminobutanoate
CID 54292999
N-ethoxy-1-[3-methyl-2-(trifluoromethyl)phenyl]ethanimine
CID 123363492
1-[5-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]thiophen-2-yl]-N-(2-methylphenyl)ethanimine
CID 20702020

Frequently Asked Questions

What is the IUPAC name of carbanide;iron(2+);1-[5-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-3H-pyrrol-2-yl]-N-(2-methylphenyl)ethanimine;trifluoromethyl sulfite?
The IUPAC name of carbanide;iron(2+);1-[5-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-3H-pyrrol-2-yl]-N-(2-methylphenyl)ethanimine;trifluoromethyl sulfite (CID 18718547) is carbanide;iron(2+);1-[5-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-3H-pyrrol-2-yl]-N-(2-methylphenyl)ethanimine;trifluoromethyl sulfite.
What is the SMILES notation for carbanide;iron(2+);1-[5-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-3H-pyrrol-2-yl]-N-(2-methylphenyl)ethanimine;trifluoromethyl sulfite?
The canonical SMILES for carbanide;iron(2+);1-[5-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-3H-pyrrol-2-yl]-N-(2-methylphenyl)ethanimine;trifluoromethyl sulfite is C/C(=N\c1ccccc1C)C1=CCC(/C(C)=N/c2ccccc2C)=N1.O=S([O-])OC(F)(F)F.[CH3-].[Fe+2].
What is the InChIKey of carbanide;iron(2+);1-[5-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-3H-pyrrol-2-yl]-N-(2-methylphenyl)ethanimine;trifluoromethyl sulfite?
The InChIKey is MCKPFHHRYZOTAQ-WACBHLOPSA-M. The full InChI is InChI=1S/C22H23N3.CHF3O3S.CH3.Fe/c1-15-9-5-7-11-19(15)23-17(3)21-13-14-22(25-21)18(4)24-20-12-8-6-10-16(20)2;2-1(3,4)7-8(5)6;;/h5-13H,14H2,1-4H3;(H,5,6);1H3;/q;;-1;+2/p-1/b23-17+,24-18+;;;.
What are the key properties of carbanide;iron(2+);1-[5-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-3H-pyrrol-2-yl]-N-(2-methylphenyl)ethanimine;trifluoromethyl sulfite?
carbanide;iron(2+);1-[5-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-3H-pyrrol-2-yl]-N-(2-methylphenyl)ethanimine;trifluoromethyl sulfite has a molecular weight of 549.40 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;iron(2+);1-[5-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-3H-pyrrol-2-yl]-N-(2-methylphenyl)ethanimine;trifluoromethyl sulfite is sourced from PubChem (CID 18718547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).