dichloroiron;1-[6-[C-methyl-N-[2-methyl-3-(5-methylthiophen-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2-methyl-3-(5-methylthiophen-2-yl)phenyl]ethanimine

C33H31Cl2FeN3S2 — CID 143465440

IUPACdichloroiron;1-[6-[C-methyl-N-[2-methyl-3-(5-methylthiophen-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2-methyl-3-(5-methylthiophen-2-yl)phenyl]ethanimine
SMILESC/C(=N\c1cccc(-c2ccc(C)s2)c1C)c1cccc(/C(C)=N/c2cccc(-c3ccc(C)s3)c2C)n1.Cl[Fe]Cl
InChIInChI=1S/C33H31N3S2.2ClH.Fe/c1-20-16-18-32(37-20)26-10-7-12-28(22(26)3)34-24(5)30-14-9-15-31(36-30)25(6)35-29-13-8-11-27(23(29)4)33-19-17-21(2)38-33;;;/h7-19H,1-6H3;2*1H;/q;;;+2/p-2/b34-24+,35-25+;;;
InChIKeyBUVLDWPPBNMKMC-HNZPQQFJSA-L
MW660.52 g/mol
LogP11.43
Rot. Bonds6

About dichloroiron;1-[6-[C-methyl-N-[2-methyl-3-(5-methylthiophen-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2-methyl-3-(5-methylthiophen-2-yl)phenyl]ethanimine

dichloroiron;1-[6-[C-methyl-N-[2-methyl-3-(5-methylthiophen-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2-methyl-3-(5-methylthiophen-2-yl)phenyl]ethanimine (PubChem CID 143465440) has the molecular formula C33H31Cl2FeN3S2 and a molecular weight of 660.52 g/mol. Its IUPAC name is dichloroiron;1-[6-[C-methyl-N-[2-methyl-3-(5-methylthiophen-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2-methyl-3-(5-methylthiophen-2-yl)phenyl]ethanimine.

Molecular Properties

Compound Namedichloroiron;1-[6-[C-methyl-N-[2-methyl-3-(5-methylthiophen-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2-methyl-3-(5-methylthiophen-2-yl)phenyl]ethanimine
PubChem CID143465440
Molecular FormulaC33H31Cl2FeN3S2
Molecular Weight660.52 g/mol
Exact Mass659.07
IUPAC Namedichloroiron;1-[6-[C-methyl-N-[2-methyl-3-(5-methylthiophen-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2-methyl-3-(5-methylthiophen-2-yl)phenyl]ethanimine
SMILESC/C(=N\c1cccc(-c2ccc(C)s2)c1C)c1cccc(/C(C)=N/c2cccc(-c3ccc(C)s3)c2C)n1.Cl[Fe]Cl
InChIInChI=1S/C33H31N3S2.2ClH.Fe/c1-20-16-18-32(37-20)26-10-7-12-28(22(26)3)34-24(5)30-14-9-15-31(36-30)25(6)35-29-13-8-11-27(23(29)4)33-19-17-21(2)38-33;;;/h7-19H,1-6H3;2*1H;/q;;;+2/p-2/b34-24+,35-25+;;;
InChIKeyBUVLDWPPBNMKMC-HNZPQQFJSA-L
XLogP11.43
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.52
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dichloroiron;1-[6-[C-methyl-N-[2-methyl-3-(5-methylthiophen-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2-methyl-3-(5-methylthiophen-2-yl)phenyl]ethanimine?
The IUPAC name of dichloroiron;1-[6-[C-methyl-N-[2-methyl-3-(5-methylthiophen-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2-methyl-3-(5-methylthiophen-2-yl)phenyl]ethanimine (CID 143465440) is dichloroiron;1-[6-[C-methyl-N-[2-methyl-3-(5-methylthiophen-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2-methyl-3-(5-methylthiophen-2-yl)phenyl]ethanimine.
What is the SMILES notation for dichloroiron;1-[6-[C-methyl-N-[2-methyl-3-(5-methylthiophen-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2-methyl-3-(5-methylthiophen-2-yl)phenyl]ethanimine?
The canonical SMILES for dichloroiron;1-[6-[C-methyl-N-[2-methyl-3-(5-methylthiophen-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2-methyl-3-(5-methylthiophen-2-yl)phenyl]ethanimine is C/C(=N\c1cccc(-c2ccc(C)s2)c1C)c1cccc(/C(C)=N/c2cccc(-c3ccc(C)s3)c2C)n1.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;1-[6-[C-methyl-N-[2-methyl-3-(5-methylthiophen-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2-methyl-3-(5-methylthiophen-2-yl)phenyl]ethanimine?
The InChIKey is BUVLDWPPBNMKMC-HNZPQQFJSA-L. The full InChI is InChI=1S/C33H31N3S2.2ClH.Fe/c1-20-16-18-32(37-20)26-10-7-12-28(22(26)3)34-24(5)30-14-9-15-31(36-30)25(6)35-29-13-8-11-27(23(29)4)33-19-17-21(2)38-33;;;/h7-19H,1-6H3;2*1H;/q;;;+2/p-2/b34-24+,35-25+;;;.
What are the key properties of dichloroiron;1-[6-[C-methyl-N-[2-methyl-3-(5-methylthiophen-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2-methyl-3-(5-methylthiophen-2-yl)phenyl]ethanimine?
dichloroiron;1-[6-[C-methyl-N-[2-methyl-3-(5-methylthiophen-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2-methyl-3-(5-methylthiophen-2-yl)phenyl]ethanimine has a molecular weight of 660.52 g/mol, XLogP of 11.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;1-[6-[C-methyl-N-[2-methyl-3-(5-methylthiophen-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2-methyl-3-(5-methylthiophen-2-yl)phenyl]ethanimine is sourced from PubChem (CID 143465440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).