dichloroiron;N-(4-diphenylphosphanylphenyl)-1-[5-[N-(4-diphenylphosphanylphenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine

C44H37Cl2FeN3P2 — CID 18718653

IUPACdichloroiron;N-(4-diphenylphosphanylphenyl)-1-[5-[N-(4-diphenylphosphanylphenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine
SMILESC/C(=N\c1ccc(P(c2ccccc2)c2ccccc2)cc1)C1=CCC(/C(C)=N/c2ccc(P(c3ccccc3)c3ccccc3)cc2)=N1.Cl[Fe]Cl
InChIInChI=1S/C44H37N3P2.2ClH.Fe/c1-33(45-35-23-27-41(28-24-35)48(37-15-7-3-8-16-37)38-17-9-4-10-18-38)43-31-32-44(47-43)34(2)46-36-25-29-42(30-26-36)49(39-19-11-5-12-20-39)40-21-13-6-14-22-40;;;/h3-31H,32H2,1-2H3;2*1H;/q;;;+2/p-2/b45-33+,46-34+;;;
InChIKeyIBZZAINQRYUEJT-YXCSKOCMSA-L
MW796.50 g/mol
LogP10.19
Rot. Bonds10

About dichloroiron;N-(4-diphenylphosphanylphenyl)-1-[5-[N-(4-diphenylphosphanylphenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine

dichloroiron;N-(4-diphenylphosphanylphenyl)-1-[5-[N-(4-diphenylphosphanylphenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine (PubChem CID 18718653) has the molecular formula C44H37Cl2FeN3P2 and a molecular weight of 796.50 g/mol. Its IUPAC name is dichloroiron;N-(4-diphenylphosphanylphenyl)-1-[5-[N-(4-diphenylphosphanylphenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine.

Molecular Properties

Compound Namedichloroiron;N-(4-diphenylphosphanylphenyl)-1-[5-[N-(4-diphenylphosphanylphenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine
PubChem CID18718653
Molecular FormulaC44H37Cl2FeN3P2
Molecular Weight796.50 g/mol
Exact Mass795.12
IUPAC Namedichloroiron;N-(4-diphenylphosphanylphenyl)-1-[5-[N-(4-diphenylphosphanylphenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine
SMILESC/C(=N\c1ccc(P(c2ccccc2)c2ccccc2)cc1)C1=CCC(/C(C)=N/c2ccc(P(c3ccccc3)c3ccccc3)cc2)=N1.Cl[Fe]Cl
InChIInChI=1S/C44H37N3P2.2ClH.Fe/c1-33(45-35-23-27-41(28-24-35)48(37-15-7-3-8-16-37)38-17-9-4-10-18-38)43-31-32-44(47-43)34(2)46-36-25-29-42(30-26-36)49(39-19-11-5-12-20-39)40-21-13-6-14-22-40;;;/h3-31H,32H2,1-2H3;2*1H;/q;;;+2/p-2/b45-33+,46-34+;;;
InChIKeyIBZZAINQRYUEJT-YXCSKOCMSA-L
XLogP10.19
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.50
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dichloroiron;[4-[1-[5-[N-(4-isothiocyanatophenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethylideneamino]phenyl] thiocyanate
CID 18718912
(Z)-N-[(Z)-benzylideneamino]-1-[5-[(E)-N-[(Z)-benzylideneamino]-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine;dichloroiron
CID 59883821
dichloroiron;1-[5-(C-methyl-N-quinolin-8-ylcarbonimidoyl)-3H-pyrrol-2-yl]-N-quinolin-8-ylethanimine
CID 18718832
N-anthracen-1-yl-1-[5-(N-anthracen-1-yl-C-methylcarbonimidoyl)-3H-pyrrol-2-yl]ethanimine
CID 18718564
gold(3+);triphenylphosphane;triacetate
CID 160881940
carbanide;iron(2+);1-[5-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-3H-pyrrol-2-yl]-N-(2-methylphenyl)ethanimine;trifluoromethyl sulfite
CID 18718547
palladium(2+);triphenylphosphane;diacetate
CID 11554889
copper(1+);tris(triphenylphosphane);acetate
CID 56954258
copper(1+);bis(triphenylphosphane);acetate
CID 175797724
CID 15984275
CID 15984275
hypochlorous acid;ruthenium;tris(triphenylphosphane)
CID 160643547
acetic acid;chlororuthenium;tris(triphenylphosphane)
CID 172641403

Frequently Asked Questions

What is the IUPAC name of dichloroiron;N-(4-diphenylphosphanylphenyl)-1-[5-[N-(4-diphenylphosphanylphenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine?
The IUPAC name of dichloroiron;N-(4-diphenylphosphanylphenyl)-1-[5-[N-(4-diphenylphosphanylphenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine (CID 18718653) is dichloroiron;N-(4-diphenylphosphanylphenyl)-1-[5-[N-(4-diphenylphosphanylphenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine.
What is the SMILES notation for dichloroiron;N-(4-diphenylphosphanylphenyl)-1-[5-[N-(4-diphenylphosphanylphenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine?
The canonical SMILES for dichloroiron;N-(4-diphenylphosphanylphenyl)-1-[5-[N-(4-diphenylphosphanylphenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine is C/C(=N\c1ccc(P(c2ccccc2)c2ccccc2)cc1)C1=CCC(/C(C)=N/c2ccc(P(c3ccccc3)c3ccccc3)cc2)=N1.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;N-(4-diphenylphosphanylphenyl)-1-[5-[N-(4-diphenylphosphanylphenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine?
The InChIKey is IBZZAINQRYUEJT-YXCSKOCMSA-L. The full InChI is InChI=1S/C44H37N3P2.2ClH.Fe/c1-33(45-35-23-27-41(28-24-35)48(37-15-7-3-8-16-37)38-17-9-4-10-18-38)43-31-32-44(47-43)34(2)46-36-25-29-42(30-26-36)49(39-19-11-5-12-20-39)40-21-13-6-14-22-40;;;/h3-31H,32H2,1-2H3;2*1H;/q;;;+2/p-2/b45-33+,46-34+;;;.
What are the key properties of dichloroiron;N-(4-diphenylphosphanylphenyl)-1-[5-[N-(4-diphenylphosphanylphenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine?
dichloroiron;N-(4-diphenylphosphanylphenyl)-1-[5-[N-(4-diphenylphosphanylphenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine has a molecular weight of 796.50 g/mol, XLogP of 10.19, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;N-(4-diphenylphosphanylphenyl)-1-[5-[N-(4-diphenylphosphanylphenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine is sourced from PubChem (CID 18718653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).