4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]-N-phenylaniline

C34H31N3+2 — CID 25157945

IUPAC4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]-N-phenylaniline
SMILESC[n+]1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccc(/C=C/c4cc[n+](C)cc4)cc3)cc2)cc1
InChIInChI=1S/C34H31N3/c1-35-24-20-30(21-25-35)10-8-28-12-16-33(17-13-28)37(32-6-4-3-5-7-32)34-18-14-29(15-19-34)9-11-31-22-26-36(2)27-23-31/h3-27H,1-2H3/q+2
InChIKeyZFYOFMZBSQWYGA-UHFFFAOYSA-N
MW481.64 g/mol
LogP7.15
Rot. Bonds7

About 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]-N-phenylaniline

4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]-N-phenylaniline (PubChem CID 25157945) has the molecular formula C34H31N3+2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]-N-phenylaniline.

Molecular Properties

Compound Name4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]-N-phenylaniline
PubChem CID25157945
Molecular FormulaC34H31N3+2
Molecular Weight481.64 g/mol
Exact Mass481.25
IUPAC Name4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]-N-phenylaniline
SMILESC[n+]1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccc(/C=C/c4cc[n+](C)cc4)cc3)cc2)cc1
InChIInChI=1S/C34H31N3/c1-35-24-20-30(21-25-35)10-8-28-12-16-33(17-13-28)37(32-6-4-3-5-7-32)34-18-14-29(15-19-34)9-11-31-22-26-36(2)27-23-31/h3-27H,1-2H3/q+2
InChIKeyZFYOFMZBSQWYGA-UHFFFAOYSA-N
XLogP7.15
TPSA11.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]aniline
CID 177478696
1-N,1-N,4-N-triphenyl-4-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]benzene-1,4-diamine
CID 66641192
N,N-diphenyl-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]aniline
CID 139195314
4-ethyl-N-[4-[(E)-2-[4-(N-(4-ethylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylaniline
CID 59722336
ethane;1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
CID 142017607
1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium iodide
CID 12946925
4-[(E)-2-(4-chlorophenyl)ethenyl]-N,N-diphenylaniline
CID 20650306
4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
CID 14366502
4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]-N-[4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]phenyl]aniline;4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]-N,N-bis[4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]phenyl]aniline
CID 159424729
1-N-phenyl-4-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-N-[4-(2-phenylethenyl)phenyl]-4-N-[4-(N-[4-(2-phenylethenyl)phenyl]anilino)phenyl]benzene-1,4-diamine
CID 59048165
N-phenyl-N-[4-(4-phenylphenyl)phenyl]-4-[(E)-2-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]ethenyl]aniline
CID 59533083
1-N-phenyl-4-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-N-[4-[(E)-2-phenylethenyl]phenyl]-4-N-[4-(N-[4-[(E)-2-phenylethenyl]phenyl]anilino)phenyl]benzene-1,4-diamine
CID 22983495

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]-N-phenylaniline?
The IUPAC name of 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]-N-phenylaniline (CID 25157945) is 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]-N-phenylaniline.
What is the SMILES notation for 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]-N-phenylaniline?
The canonical SMILES for 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]-N-phenylaniline is C[n+]1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccc(/C=C/c4cc[n+](C)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]-N-phenylaniline?
The InChIKey is ZFYOFMZBSQWYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3/c1-35-24-20-30(21-25-35)10-8-28-12-16-33(17-13-28)37(32-6-4-3-5-7-32)34-18-14-29(15-19-34)9-11-31-22-26-36(2)27-23-31/h3-27H,1-2H3/q+2.
What are the key properties of 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]-N-phenylaniline?
4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]-N-phenylaniline has a molecular weight of 481.64 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]-N-phenylaniline is sourced from PubChem (CID 25157945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).