3-[2-[2-(trifluoromethoxy)anilino]ethenyl]-4-[2-[[2-[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methylamino]ethenyl]hexa-2,4-dienedial

C42H34F6N4O4+2 — CID 123333300

IUPAC3-[2-[2-(trifluoromethoxy)anilino]ethenyl]-4-[2-[[2-[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methylamino]ethenyl]hexa-2,4-dienedial
SMILESO=CC=C(C=CNCc1ccccc1C[n+]1ccc(-c2cc[n+](-c3ccccc3OC(F)(F)F)cc2)cc1)C(C=CNc1ccccc1OC(F)(F)F)=CC=O
InChIInChI=1S/C42H32F6N4O4/c43-41(44,45)55-39-11-5-3-9-37(39)50-22-14-32(20-28-54)31(19-27-53)13-21-49-29-35-7-1-2-8-36(35)30-51-23-15-33(16-24-51)34-17-25-52(26-18-34)38-10-4-6-12-40(38)56-42(46,47)48/h1-28H,29-30H2/p+2
InChIKeyRSLNQICDQCAVIV-UHFFFAOYSA-P
MW772.75 g/mol
LogP8.24
Rot. Bonds16

About 3-[2-[2-(trifluoromethoxy)anilino]ethenyl]-4-[2-[[2-[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methylamino]ethenyl]hexa-2,4-dienedial

3-[2-[2-(trifluoromethoxy)anilino]ethenyl]-4-[2-[[2-[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methylamino]ethenyl]hexa-2,4-dienedial (PubChem CID 123333300) has the molecular formula C42H34F6N4O4+2 and a molecular weight of 772.75 g/mol. Its IUPAC name is 3-[2-[2-(trifluoromethoxy)anilino]ethenyl]-4-[2-[[2-[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methylamino]ethenyl]hexa-2,4-dienedial.

Molecular Properties

Compound Name3-[2-[2-(trifluoromethoxy)anilino]ethenyl]-4-[2-[[2-[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methylamino]ethenyl]hexa-2,4-dienedial
PubChem CID123333300
Molecular FormulaC42H34F6N4O4+2
Molecular Weight772.75 g/mol
Exact Mass772.25
IUPAC Name3-[2-[2-(trifluoromethoxy)anilino]ethenyl]-4-[2-[[2-[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methylamino]ethenyl]hexa-2,4-dienedial
SMILESO=CC=C(C=CNCc1ccccc1C[n+]1ccc(-c2cc[n+](-c3ccccc3OC(F)(F)F)cc2)cc1)C(C=CNc1ccccc1OC(F)(F)F)=CC=O
InChIInChI=1S/C42H32F6N4O4/c43-41(44,45)55-39-11-5-3-9-37(39)50-22-14-32(20-28-54)31(19-27-53)13-21-49-29-35-7-1-2-8-36(35)30-51-23-15-33(16-24-51)34-17-25-52(26-18-34)38-10-4-6-12-40(38)56-42(46,47)48/h1-28H,29-30H2/p+2
InChIKeyRSLNQICDQCAVIV-UHFFFAOYSA-P
XLogP8.24
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.75
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[2-[2-(trifluoromethoxy)anilino]ethenyl]-4-[2-[[2-[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methylamino]ethenyl]hexa-2,4-dienedial with MolForge

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Related Compounds

2-methyl-4-[1-[2-(trifluoromethoxy)phenyl]-2H-pyridin-4-yl]-1-[3-[4-[1-[2-(trifluoromethoxy)phenyl]-2H-pyridin-4-yl]pyridin-1-ium-1-yl]propyl]-2H-pyridine
CID 117957524
1-(2-Methoxyphenyl)-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 122471067
1-Phenyl-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 122471081
1-(4-Methoxyphenyl)-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 122471083
1-(2-Propan-2-ylphenyl)-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 122471092
1-[2-(Trifluoromethoxy)phenyl]-4-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 122484683
1-[2-(Trifluoromethoxy)phenyl]-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 122484704
(2E,4Z)-3-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]-N-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]hexa-2,4-dien-1-imine
CID 122484721
3-[2-[3-[[5-Oxo-3-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-1,3-dienyl]amino]propylamino]ethenyl]-4-[2-[2-(trifluoromethoxy)anilino]ethenyl]hexa-2,4-dienedial
CID 123272112
5-[4-(Trifluoromethoxy)anilino]-3-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-2,4-dienal
CID 123369345
5-[3-[4-[5-Oxo-1-[4-(trifluoromethoxy)anilino]penta-1,3-dien-3-yl]pyridin-1-ium-1-yl]propylamino]-3-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-2,4-dienal
CID 123389190
5-[3-[4-[1-(4-Aminoanilino)-5-oxopenta-1,3-dien-3-yl]pyridin-1-ium-1-yl]propylamino]-3-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-2,4-dienal
CID 123654688

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(trifluoromethoxy)anilino]ethenyl]-4-[2-[[2-[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methylamino]ethenyl]hexa-2,4-dienedial?
The IUPAC name of 3-[2-[2-(trifluoromethoxy)anilino]ethenyl]-4-[2-[[2-[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methylamino]ethenyl]hexa-2,4-dienedial (CID 123333300) is 3-[2-[2-(trifluoromethoxy)anilino]ethenyl]-4-[2-[[2-[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methylamino]ethenyl]hexa-2,4-dienedial.
What is the SMILES notation for 3-[2-[2-(trifluoromethoxy)anilino]ethenyl]-4-[2-[[2-[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methylamino]ethenyl]hexa-2,4-dienedial?
The canonical SMILES for 3-[2-[2-(trifluoromethoxy)anilino]ethenyl]-4-[2-[[2-[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methylamino]ethenyl]hexa-2,4-dienedial is O=CC=C(C=CNCc1ccccc1C[n+]1ccc(-c2cc[n+](-c3ccccc3OC(F)(F)F)cc2)cc1)C(C=CNc1ccccc1OC(F)(F)F)=CC=O.
What is the InChIKey of 3-[2-[2-(trifluoromethoxy)anilino]ethenyl]-4-[2-[[2-[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methylamino]ethenyl]hexa-2,4-dienedial?
The InChIKey is RSLNQICDQCAVIV-UHFFFAOYSA-P. The full InChI is InChI=1S/C42H32F6N4O4/c43-41(44,45)55-39-11-5-3-9-37(39)50-22-14-32(20-28-54)31(19-27-53)13-21-49-29-35-7-1-2-8-36(35)30-51-23-15-33(16-24-51)34-17-25-52(26-18-34)38-10-4-6-12-40(38)56-42(46,47)48/h1-28H,29-30H2/p+2.
What are the key properties of 3-[2-[2-(trifluoromethoxy)anilino]ethenyl]-4-[2-[[2-[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methylamino]ethenyl]hexa-2,4-dienedial?
3-[2-[2-(trifluoromethoxy)anilino]ethenyl]-4-[2-[[2-[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methylamino]ethenyl]hexa-2,4-dienedial has a molecular weight of 772.75 g/mol, XLogP of 8.24, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(trifluoromethoxy)anilino]ethenyl]-4-[2-[[2-[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methylamino]ethenyl]hexa-2,4-dienedial is sourced from PubChem (CID 123333300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).