iron(2+);N-[3-methyl-2-[2-methyl-6-(pyridin-2-ylmethylideneamino)phenyl]phenyl]-1-pyridin-2-ylmethanimine;bis(trifluoromethanesulfonate)

C28H22F6FeN4O6S2 — CID 139152373

IUPACiron(2+);N-[3-methyl-2-[2-methyl-6-(pyridin-2-ylmethylideneamino)phenyl]phenyl]-1-pyridin-2-ylmethanimine;bis(trifluoromethanesulfonate)
SMILESCc1cccc(/N=C/c2ccccn2)c1-c1c(C)cccc1/N=C/c1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2]
InChIInChI=1S/C26H22N4.2CHF3O3S.Fe/c1-19-9-7-13-23(29-17-21-11-3-5-15-27-21)25(19)26-20(2)10-8-14-24(26)30-18-22-12-4-6-16-28-22;2*2-1(3,4)8(5,6)7;/h3-18H,1-2H3;2*(H,5,6,7);/q;;;+2/p-2/b29-17+,30-18+;;;
InChIKeyOYKIRXXCKUYZCV-GYCDCWHSSA-L
MW744.47 g/mol
LogP6.36
Rot. Bonds5

About iron(2+);N-[3-methyl-2-[2-methyl-6-(pyridin-2-ylmethylideneamino)phenyl]phenyl]-1-pyridin-2-ylmethanimine;bis(trifluoromethanesulfonate)

iron(2+);N-[3-methyl-2-[2-methyl-6-(pyridin-2-ylmethylideneamino)phenyl]phenyl]-1-pyridin-2-ylmethanimine;bis(trifluoromethanesulfonate) (PubChem CID 139152373) has the molecular formula C28H22F6FeN4O6S2 and a molecular weight of 744.47 g/mol. Its IUPAC name is iron(2+);N-[3-methyl-2-[2-methyl-6-(pyridin-2-ylmethylideneamino)phenyl]phenyl]-1-pyridin-2-ylmethanimine;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Nameiron(2+);N-[3-methyl-2-[2-methyl-6-(pyridin-2-ylmethylideneamino)phenyl]phenyl]-1-pyridin-2-ylmethanimine;bis(trifluoromethanesulfonate)
PubChem CID139152373
Molecular FormulaC28H22F6FeN4O6S2
Molecular Weight744.47 g/mol
Exact Mass744.02
IUPAC Nameiron(2+);N-[3-methyl-2-[2-methyl-6-(pyridin-2-ylmethylideneamino)phenyl]phenyl]-1-pyridin-2-ylmethanimine;bis(trifluoromethanesulfonate)
SMILESCc1cccc(/N=C/c2ccccn2)c1-c1c(C)cccc1/N=C/c1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2]
InChIInChI=1S/C26H22N4.2CHF3O3S.Fe/c1-19-9-7-13-23(29-17-21-11-3-5-15-27-21)25(19)26-20(2)10-8-14-24(26)30-18-22-12-4-6-16-28-22;2*2-1(3,4)8(5,6)7;/h3-18H,1-2H3;2*(H,5,6,7);/q;;;+2/p-2/b29-17+,30-18+;;;
InChIKeyOYKIRXXCKUYZCV-GYCDCWHSSA-L
XLogP6.36
TPSA164.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.47
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

N-(methylsulfonyl)-N-[4-(2,7-phenanthrolin-9-yl)phenyl]methanesulfonamide
CID 44444021
5,7-bis[(E)-2-(1-methylindol-3-yl)vinyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1,3(8),4,6,12,14,19(24),20,22-nonaene;trifluoromethanesulfonate
CID 176457025
2-Pent-3-ynyl-1-[2-(2-pent-3-ynylisoquinolin-2-ium-1-yl)ethynyl]isoquinolin-2-ium;bis(trifluoromethanesulfonate)
CID 71567717
4-[1-[2-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)
CID 139039420
8,20-Diazoniahexacyclo[14.13.0.02,13.03,8.020,29.023,28]nonacosa-1(16),2(13),3,5,7,14,20(29),21,23,25,27-undecaene;bis(trifluoromethanesulfonate)
CID 139043051
1,2,3,4-Tetrafluoropyrido[1,2-f]phenanthridin-5-ium;trifluoromethanesulfonate
CID 139050463
copper(1+);bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine);trifluoromethanesulfonate
CID 139052507
4-Phenyl-1-(4-phenylpyridin-1-ium-1-yl)sulfanylpyridin-1-ium;bis(trifluoromethanesulfonate)
CID 139132429
acetonitrile;bis(N-(2-fluorophenyl)-1-pyridin-2-ylmethanimine);iron(2+);bis(trifluoromethanesulfonate)
CID 139156770
silver;N-(2,5-ditert-butylphenyl)-1-[6-[N-(2,5-ditert-butylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;pyridine;trifluoromethanesulfonate
CID 139158039
5,22-Dimethyl-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate)
CID 139185714
N,3-dimethyl-2-[2-methyl-6-[methyl(pyridin-2-ylmethyl)amino]phenyl]-N-(pyridin-2-ylmethyl)aniline;iron(4+);bis(trifluoromethanesulfonate)
CID 168347324

Frequently Asked Questions

What is the IUPAC name of iron(2+);N-[3-methyl-2-[2-methyl-6-(pyridin-2-ylmethylideneamino)phenyl]phenyl]-1-pyridin-2-ylmethanimine;bis(trifluoromethanesulfonate)?
The IUPAC name of iron(2+);N-[3-methyl-2-[2-methyl-6-(pyridin-2-ylmethylideneamino)phenyl]phenyl]-1-pyridin-2-ylmethanimine;bis(trifluoromethanesulfonate) (CID 139152373) is iron(2+);N-[3-methyl-2-[2-methyl-6-(pyridin-2-ylmethylideneamino)phenyl]phenyl]-1-pyridin-2-ylmethanimine;bis(trifluoromethanesulfonate).
What is the SMILES notation for iron(2+);N-[3-methyl-2-[2-methyl-6-(pyridin-2-ylmethylideneamino)phenyl]phenyl]-1-pyridin-2-ylmethanimine;bis(trifluoromethanesulfonate)?
The canonical SMILES for iron(2+);N-[3-methyl-2-[2-methyl-6-(pyridin-2-ylmethylideneamino)phenyl]phenyl]-1-pyridin-2-ylmethanimine;bis(trifluoromethanesulfonate) is Cc1cccc(/N=C/c2ccccn2)c1-c1c(C)cccc1/N=C/c1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].
What is the InChIKey of iron(2+);N-[3-methyl-2-[2-methyl-6-(pyridin-2-ylmethylideneamino)phenyl]phenyl]-1-pyridin-2-ylmethanimine;bis(trifluoromethanesulfonate)?
The InChIKey is OYKIRXXCKUYZCV-GYCDCWHSSA-L. The full InChI is InChI=1S/C26H22N4.2CHF3O3S.Fe/c1-19-9-7-13-23(29-17-21-11-3-5-15-27-21)25(19)26-20(2)10-8-14-24(26)30-18-22-12-4-6-16-28-22;2*2-1(3,4)8(5,6)7;/h3-18H,1-2H3;2*(H,5,6,7);/q;;;+2/p-2/b29-17+,30-18+;;;.
What are the key properties of iron(2+);N-[3-methyl-2-[2-methyl-6-(pyridin-2-ylmethylideneamino)phenyl]phenyl]-1-pyridin-2-ylmethanimine;bis(trifluoromethanesulfonate)?
iron(2+);N-[3-methyl-2-[2-methyl-6-(pyridin-2-ylmethylideneamino)phenyl]phenyl]-1-pyridin-2-ylmethanimine;bis(trifluoromethanesulfonate) has a molecular weight of 744.47 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);N-[3-methyl-2-[2-methyl-6-(pyridin-2-ylmethylideneamino)phenyl]phenyl]-1-pyridin-2-ylmethanimine;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139152373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).