4-[5-[5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline iodide

C34H27IN2S2 — CID 162671326

IUPAC4-[5-[5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline iodide
SMILESC[n+]1ccc(/C=C/c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)s2)cc1.[I-]
InChIInChI=1S/C34H27N2S2.HI/c1-35-24-22-26(23-25-35)12-17-31-18-19-33(37-31)34-21-20-32(38-34)27-13-15-30(16-14-27)36(28-8-4-2-5-9-28)29-10-6-3-7-11-29;/h2-25H,1H3;1H/q+1;/p-1
InChIKeySQIPTHIGDLTVEA-UHFFFAOYSA-M
MW654.64 g/mol
LogP6.61
Rot. Bonds7

About 4-[5-[5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline iodide

4-[5-[5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline iodide (PubChem CID 162671326) has the molecular formula C34H27IN2S2 and a molecular weight of 654.64 g/mol. Its IUPAC name is 4-[5-[5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline iodide.

Molecular Properties

Compound Name4-[5-[5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline iodide
PubChem CID162671326
Molecular FormulaC34H27IN2S2
Molecular Weight654.64 g/mol
Exact Mass654.07
IUPAC Name4-[5-[5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline iodide
SMILESC[n+]1ccc(/C=C/c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)s2)cc1.[I-]
InChIInChI=1S/C34H27N2S2.HI/c1-35-24-22-26(23-25-35)12-17-31-18-19-33(37-31)34-21-20-32(38-34)27-13-15-30(16-14-27)36(28-8-4-2-5-9-28)29-10-6-3-7-11-29;/h2-25H,1H3;1H/q+1;/p-1
InChIKeySQIPTHIGDLTVEA-UHFFFAOYSA-M
XLogP6.61
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.64
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline iodide?
The IUPAC name of 4-[5-[5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline iodide (CID 162671326) is 4-[5-[5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline iodide.
What is the SMILES notation for 4-[5-[5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline iodide?
The canonical SMILES for 4-[5-[5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline iodide is C[n+]1ccc(/C=C/c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)s2)cc1.[I-].
What is the InChIKey of 4-[5-[5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline iodide?
The InChIKey is SQIPTHIGDLTVEA-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H27N2S2.HI/c1-35-24-22-26(23-25-35)12-17-31-18-19-33(37-31)34-21-20-32(38-34)27-13-15-30(16-14-27)36(28-8-4-2-5-9-28)29-10-6-3-7-11-29;/h2-25H,1H3;1H/q+1;/p-1.
What are the key properties of 4-[5-[5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline iodide?
4-[5-[5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline iodide has a molecular weight of 654.64 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline iodide is sourced from PubChem (CID 162671326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).