1-[6-[N-(4-fluoro-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-[1-[6-[N-(4-fluoro-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]ethanimine

C38H34F2N6 — CID 20750755

IUPAC1-[6-[N-(4-fluoro-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-[1-[6-[N-(4-fluoro-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]ethanimine
SMILESC/C(=N\c1ccc(/N=C(\C)c2cccc(/C(C)=N/c3ccc(F)cc3C)n2)cc1)c1cccc(/C(C)=N/c2ccc(F)cc2C)n1
InChIInChI=1S/C38H34F2N6/c1-23-21-29(39)13-19-33(23)43-27(5)37-11-7-9-35(45-37)25(3)41-31-15-17-32(18-16-31)42-26(4)36-10-8-12-38(46-36)28(6)44-34-20-14-30(40)22-24(34)2/h7-22H,1-6H3/b41-25+,42-26+,43-27+,44-28+
InChIKeyAXPFFZOVFOKVJF-RVWZDFIMSA-N
MW612.73 g/mol
LogP9.93
Rot. Bonds8

About 1-[6-[N-(4-fluoro-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-[1-[6-[N-(4-fluoro-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]ethanimine

1-[6-[N-(4-fluoro-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-[1-[6-[N-(4-fluoro-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]ethanimine (PubChem CID 20750755) has the molecular formula C38H34F2N6 and a molecular weight of 612.73 g/mol. Its IUPAC name is 1-[6-[N-(4-fluoro-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-[1-[6-[N-(4-fluoro-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]ethanimine.

Molecular Properties

Compound Name1-[6-[N-(4-fluoro-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-[1-[6-[N-(4-fluoro-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]ethanimine
PubChem CID20750755
Molecular FormulaC38H34F2N6
Molecular Weight612.73 g/mol
Exact Mass612.28
IUPAC Name1-[6-[N-(4-fluoro-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-[1-[6-[N-(4-fluoro-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]ethanimine
SMILESC/C(=N\c1ccc(/N=C(\C)c2cccc(/C(C)=N/c3ccc(F)cc3C)n2)cc1)c1cccc(/C(C)=N/c2ccc(F)cc2C)n1
InChIInChI=1S/C38H34F2N6/c1-23-21-29(39)13-19-33(23)43-27(5)37-11-7-9-35(45-37)25(3)41-31-15-17-32(18-16-31)42-26(4)36-10-8-12-38(46-36)28(6)44-34-20-14-30(40)22-24(34)2/h7-22H,1-6H3/b41-25+,42-26+,43-27+,44-28+
InChIKeyAXPFFZOVFOKVJF-RVWZDFIMSA-N
XLogP9.93
TPSA75.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[N-(4-fluoro-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-[1-[6-[N-(4-fluoro-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]ethanimine?
The IUPAC name of 1-[6-[N-(4-fluoro-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-[1-[6-[N-(4-fluoro-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]ethanimine (CID 20750755) is 1-[6-[N-(4-fluoro-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-[1-[6-[N-(4-fluoro-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]ethanimine.
What is the SMILES notation for 1-[6-[N-(4-fluoro-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-[1-[6-[N-(4-fluoro-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]ethanimine?
The canonical SMILES for 1-[6-[N-(4-fluoro-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-[1-[6-[N-(4-fluoro-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]ethanimine is C/C(=N\c1ccc(/N=C(\C)c2cccc(/C(C)=N/c3ccc(F)cc3C)n2)cc1)c1cccc(/C(C)=N/c2ccc(F)cc2C)n1.
What is the InChIKey of 1-[6-[N-(4-fluoro-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-[1-[6-[N-(4-fluoro-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]ethanimine?
The InChIKey is AXPFFZOVFOKVJF-RVWZDFIMSA-N. The full InChI is InChI=1S/C38H34F2N6/c1-23-21-29(39)13-19-33(23)43-27(5)37-11-7-9-35(45-37)25(3)41-31-15-17-32(18-16-31)42-26(4)36-10-8-12-38(46-36)28(6)44-34-20-14-30(40)22-24(34)2/h7-22H,1-6H3/b41-25+,42-26+,43-27+,44-28+.
What are the key properties of 1-[6-[N-(4-fluoro-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-[1-[6-[N-(4-fluoro-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]ethanimine?
1-[6-[N-(4-fluoro-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-[1-[6-[N-(4-fluoro-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]ethanimine has a molecular weight of 612.73 g/mol, XLogP of 9.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[N-(4-fluoro-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-[4-[1-[6-[N-(4-fluoro-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]ethanimine is sourced from PubChem (CID 20750755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).