dichloroiron;methane;bis(1-[6-[C-methyl-N-(2-methyl-6-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)ethanimine);oxolane

C61H78Cl2FeN6O — CID 160697014

IUPACdichloroiron;methane;bis(1-[6-[C-methyl-N-(2-methyl-6-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)ethanimine);oxolane
SMILESC.C/C(=N\c1ccccc1C(C)C)c1cccc(/C(C)=N/c2c(C)cccc2C(C)C)n1.C/C(=N\c1ccccc1C(C)C)c1cccc(/C(C)=N/c2c(C)cccc2C(C)C)n1.C1CCOC1.Cl[Fe]Cl
InChIInChI=1S/2C28H33N3.C4H8O.CH4.2ClH.Fe/c2*1-18(2)23-13-8-9-15-27(23)29-21(6)25-16-11-17-26(31-25)22(7)30-28-20(5)12-10-14-24(28)19(3)4;1-2-4-5-3-1;;;;/h2*8-19H,1-7H3;1-4H2;1H4;2*1H;/q;;;;;;+2/p-2/b2*29-21+,30-22+;;;;;
InChIKeyRQCYQCFYFXFUET-RABTVVRJSA-L
MW1038.09 g/mol
LogP18.65
Rot. Bonds12

About dichloroiron;methane;bis(1-[6-[C-methyl-N-(2-methyl-6-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)ethanimine);oxolane

dichloroiron;methane;bis(1-[6-[C-methyl-N-(2-methyl-6-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)ethanimine);oxolane (PubChem CID 160697014) has the molecular formula C61H78Cl2FeN6O and a molecular weight of 1038.09 g/mol. Its IUPAC name is dichloroiron;methane;bis(1-[6-[C-methyl-N-(2-methyl-6-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)ethanimine);oxolane.

Molecular Properties

Compound Namedichloroiron;methane;bis(1-[6-[C-methyl-N-(2-methyl-6-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)ethanimine);oxolane
PubChem CID160697014
Molecular FormulaC61H78Cl2FeN6O
Molecular Weight1038.09 g/mol
Exact Mass1036.50
IUPAC Namedichloroiron;methane;bis(1-[6-[C-methyl-N-(2-methyl-6-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)ethanimine);oxolane
SMILESC.C/C(=N\c1ccccc1C(C)C)c1cccc(/C(C)=N/c2c(C)cccc2C(C)C)n1.C/C(=N\c1ccccc1C(C)C)c1cccc(/C(C)=N/c2c(C)cccc2C(C)C)n1.C1CCOC1.Cl[Fe]Cl
InChIInChI=1S/2C28H33N3.C4H8O.CH4.2ClH.Fe/c2*1-18(2)23-13-8-9-15-27(23)29-21(6)25-16-11-17-26(31-25)22(7)30-28-20(5)12-10-14-24(28)19(3)4;1-2-4-5-3-1;;;;/h2*8-19H,1-7H3;1-4H2;1H4;2*1H;/q;;;;;;+2/p-2/b2*29-21+,30-22+;;;;;
InChIKeyRQCYQCFYFXFUET-RABTVVRJSA-L
XLogP18.65
TPSA84.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001038.09
LogP ≤ 518.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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;methane;bis(1-[6-[C-methyl-N-(2-methyl-6-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)ethanimine);oxolane?
The IUPAC name of dichloroiron;methane;bis(1-[6-[C-methyl-N-(2-methyl-6-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)ethanimine);oxolane (CID 160697014) is dichloroiron;methane;bis(1-[6-[C-methyl-N-(2-methyl-6-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)ethanimine);oxolane.
What is the SMILES notation for dichloroiron;methane;bis(1-[6-[C-methyl-N-(2-methyl-6-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)ethanimine);oxolane?
The canonical SMILES for dichloroiron;methane;bis(1-[6-[C-methyl-N-(2-methyl-6-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)ethanimine);oxolane is C.C/C(=N\c1ccccc1C(C)C)c1cccc(/C(C)=N/c2c(C)cccc2C(C)C)n1.C/C(=N\c1ccccc1C(C)C)c1cccc(/C(C)=N/c2c(C)cccc2C(C)C)n1.C1CCOC1.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;methane;bis(1-[6-[C-methyl-N-(2-methyl-6-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)ethanimine);oxolane?
The InChIKey is RQCYQCFYFXFUET-RABTVVRJSA-L. The full InChI is InChI=1S/2C28H33N3.C4H8O.CH4.2ClH.Fe/c2*1-18(2)23-13-8-9-15-27(23)29-21(6)25-16-11-17-26(31-25)22(7)30-28-20(5)12-10-14-24(28)19(3)4;1-2-4-5-3-1;;;;/h2*8-19H,1-7H3;1-4H2;1H4;2*1H;/q;;;;;;+2/p-2/b2*29-21+,30-22+;;;;;.
What are the key properties of dichloroiron;methane;bis(1-[6-[C-methyl-N-(2-methyl-6-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)ethanimine);oxolane?
dichloroiron;methane;bis(1-[6-[C-methyl-N-(2-methyl-6-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)ethanimine);oxolane has a molecular weight of 1038.09 g/mol, XLogP of 18.65, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;methane;bis(1-[6-[C-methyl-N-(2-methyl-6-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)ethanimine);oxolane is sourced from PubChem (CID 160697014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).