4-[bis(5-thiophen-2-ylthiophen-2-yl)methyl]aniline

C23H17NS4 — CID 102107158

IUPAC4-[bis(5-thiophen-2-ylthiophen-2-yl)methyl]aniline
SMILESNc1ccc(C(c2ccc(-c3cccs3)s2)c2ccc(-c3cccs3)s2)cc1
InChIInChI=1S/C23H17NS4/c24-16-7-5-15(6-8-16)23(21-11-9-19(27-21)17-3-1-13-25-17)22-12-10-20(28-22)18-4-2-14-26-18/h1-14,23H,24H2
InChIKeyVTSGKGWEOAPQJZ-UHFFFAOYSA-N
MW435.66 g/mol
LogP8.03
Rot. Bonds5

About 4-[bis(5-thiophen-2-ylthiophen-2-yl)methyl]aniline

4-[bis(5-thiophen-2-ylthiophen-2-yl)methyl]aniline (PubChem CID 102107158) has the molecular formula C23H17NS4 and a molecular weight of 435.66 g/mol. Its IUPAC name is 4-[bis(5-thiophen-2-ylthiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-[bis(5-thiophen-2-ylthiophen-2-yl)methyl]aniline
PubChem CID102107158
Molecular FormulaC23H17NS4
Molecular Weight435.66 g/mol
Exact Mass435.02
IUPAC Name4-[bis(5-thiophen-2-ylthiophen-2-yl)methyl]aniline
SMILESNc1ccc(C(c2ccc(-c3cccs3)s2)c2ccc(-c3cccs3)s2)cc1
InChIInChI=1S/C23H17NS4/c24-16-7-5-15(6-8-16)23(21-11-9-19(27-21)17-3-1-13-25-17)22-12-10-20(28-22)18-4-2-14-26-18/h1-14,23H,24H2
InChIKeyVTSGKGWEOAPQJZ-UHFFFAOYSA-N
XLogP8.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.66
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(5-thiophen-2-ylthiophen-2-yl)methyl]aniline?
The IUPAC name of 4-[bis(5-thiophen-2-ylthiophen-2-yl)methyl]aniline (CID 102107158) is 4-[bis(5-thiophen-2-ylthiophen-2-yl)methyl]aniline.
What is the SMILES notation for 4-[bis(5-thiophen-2-ylthiophen-2-yl)methyl]aniline?
The canonical SMILES for 4-[bis(5-thiophen-2-ylthiophen-2-yl)methyl]aniline is Nc1ccc(C(c2ccc(-c3cccs3)s2)c2ccc(-c3cccs3)s2)cc1.
What is the InChIKey of 4-[bis(5-thiophen-2-ylthiophen-2-yl)methyl]aniline?
The InChIKey is VTSGKGWEOAPQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NS4/c24-16-7-5-15(6-8-16)23(21-11-9-19(27-21)17-3-1-13-25-17)22-12-10-20(28-22)18-4-2-14-26-18/h1-14,23H,24H2.
What are the key properties of 4-[bis(5-thiophen-2-ylthiophen-2-yl)methyl]aniline?
4-[bis(5-thiophen-2-ylthiophen-2-yl)methyl]aniline has a molecular weight of 435.66 g/mol, XLogP of 8.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(5-thiophen-2-ylthiophen-2-yl)methyl]aniline is sourced from PubChem (CID 102107158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).