N-cyclopenta-2,4-dien-1-yl-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine;cyclopentane;iron

C28H29FeN3-6 — CID 87824441

IUPACN-cyclopenta-2,4-dien-1-yl-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine;cyclopentane;iron
SMILESC/C(=N\c1c(C)cc(C)cc1C)c1cccc(/C(C)=N/[c-]2cccc2)n1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C23H24N3.C5H5.Fe/c1-15-13-16(2)23(17(3)14-15)25-19(5)22-12-8-11-21(26-22)18(4)24-20-9-6-7-10-20;1-2-4-5-3-1;/h6-14H,1-5H3;1-5H;/q-1;-5;/b24-18+,25-19+;;
InChIKeyUPOKLWDGSVAUJW-AJJNMWGASA-N
MW463.41 g/mol
LogP7.41
Rot. Bonds4

About N-cyclopenta-2,4-dien-1-yl-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine;cyclopentane;iron

N-cyclopenta-2,4-dien-1-yl-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine;cyclopentane;iron (PubChem CID 87824441) has the molecular formula C28H29FeN3-6 and a molecular weight of 463.41 g/mol. Its IUPAC name is N-cyclopenta-2,4-dien-1-yl-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine;cyclopentane;iron.

Molecular Properties

Compound NameN-cyclopenta-2,4-dien-1-yl-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine;cyclopentane;iron
PubChem CID87824441
Molecular FormulaC28H29FeN3-6
Molecular Weight463.41 g/mol
Exact Mass463.17
IUPAC NameN-cyclopenta-2,4-dien-1-yl-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine;cyclopentane;iron
SMILESC/C(=N\c1c(C)cc(C)cc1C)c1cccc(/C(C)=N/[c-]2cccc2)n1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C23H24N3.C5H5.Fe/c1-15-13-16(2)23(17(3)14-15)25-19(5)22-12-8-11-21(26-22)18(4)24-20-9-6-7-10-20;1-2-4-5-3-1;/h6-14H,1-5H3;1-5H;/q-1;-5;/b24-18+,25-19+;;
InChIKeyUPOKLWDGSVAUJW-AJJNMWGASA-N
XLogP7.41
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.41
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopenta-2,4-dien-1-yl-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine;cyclopentane;iron?
The IUPAC name of N-cyclopenta-2,4-dien-1-yl-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine;cyclopentane;iron (CID 87824441) is N-cyclopenta-2,4-dien-1-yl-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine;cyclopentane;iron.
What is the SMILES notation for N-cyclopenta-2,4-dien-1-yl-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine;cyclopentane;iron?
The canonical SMILES for N-cyclopenta-2,4-dien-1-yl-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine;cyclopentane;iron is C/C(=N\c1c(C)cc(C)cc1C)c1cccc(/C(C)=N/[c-]2cccc2)n1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of N-cyclopenta-2,4-dien-1-yl-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine;cyclopentane;iron?
The InChIKey is UPOKLWDGSVAUJW-AJJNMWGASA-N. The full InChI is InChI=1S/C23H24N3.C5H5.Fe/c1-15-13-16(2)23(17(3)14-15)25-19(5)22-12-8-11-21(26-22)18(4)24-20-9-6-7-10-20;1-2-4-5-3-1;/h6-14H,1-5H3;1-5H;/q-1;-5;/b24-18+,25-19+;;.
What are the key properties of N-cyclopenta-2,4-dien-1-yl-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine;cyclopentane;iron?
N-cyclopenta-2,4-dien-1-yl-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine;cyclopentane;iron has a molecular weight of 463.41 g/mol, XLogP of 7.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopenta-2,4-dien-1-yl-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine;cyclopentane;iron is sourced from PubChem (CID 87824441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).