4-[5-(4-aminophenyl)-3,4-diphenylthiophen-2-yl]aniline

C28H22N2S — CID 634491

IUPAC4-[5-(4-aminophenyl)-3,4-diphenylthiophen-2-yl]aniline
SMILESNc1ccc(-c2sc(-c3ccc(N)cc3)c(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C28H22N2S/c29-23-15-11-21(12-16-23)27-25(19-7-3-1-4-8-19)26(20-9-5-2-6-10-20)28(31-27)22-13-17-24(30)18-14-22/h1-18H,29-30H2
InChIKeyRQXOOKSFELPROF-UHFFFAOYSA-N
MW418.57 g/mol
LogP7.58
Rot. Bonds4

About 4-[5-(4-aminophenyl)-3,4-diphenylthiophen-2-yl]aniline

4-[5-(4-aminophenyl)-3,4-diphenylthiophen-2-yl]aniline (PubChem CID 634491) has the molecular formula C28H22N2S and a molecular weight of 418.57 g/mol. Its IUPAC name is 4-[5-(4-aminophenyl)-3,4-diphenylthiophen-2-yl]aniline.

Molecular Properties

Compound Name4-[5-(4-aminophenyl)-3,4-diphenylthiophen-2-yl]aniline
PubChem CID634491
Molecular FormulaC28H22N2S
Molecular Weight418.57 g/mol
Exact Mass418.15
IUPAC Name4-[5-(4-aminophenyl)-3,4-diphenylthiophen-2-yl]aniline
SMILESNc1ccc(-c2sc(-c3ccc(N)cc3)c(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C28H22N2S/c29-23-15-11-21(12-16-23)27-25(19-7-3-1-4-8-19)26(20-9-5-2-6-10-20)28(31-27)22-13-17-24(30)18-14-22/h1-18H,29-30H2
InChIKeyRQXOOKSFELPROF-UHFFFAOYSA-N
XLogP7.58
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[5-(4-aminophenyl)-3,4-diphenylthiophen-2-yl]aniline?
The IUPAC name of 4-[5-(4-aminophenyl)-3,4-diphenylthiophen-2-yl]aniline (CID 634491) is 4-[5-(4-aminophenyl)-3,4-diphenylthiophen-2-yl]aniline.
What is the SMILES notation for 4-[5-(4-aminophenyl)-3,4-diphenylthiophen-2-yl]aniline?
The canonical SMILES for 4-[5-(4-aminophenyl)-3,4-diphenylthiophen-2-yl]aniline is Nc1ccc(-c2sc(-c3ccc(N)cc3)c(-c3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of 4-[5-(4-aminophenyl)-3,4-diphenylthiophen-2-yl]aniline?
The InChIKey is RQXOOKSFELPROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2S/c29-23-15-11-21(12-16-23)27-25(19-7-3-1-4-8-19)26(20-9-5-2-6-10-20)28(31-27)22-13-17-24(30)18-14-22/h1-18H,29-30H2.
What are the key properties of 4-[5-(4-aminophenyl)-3,4-diphenylthiophen-2-yl]aniline?
4-[5-(4-aminophenyl)-3,4-diphenylthiophen-2-yl]aniline has a molecular weight of 418.57 g/mol, XLogP of 7.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-aminophenyl)-3,4-diphenylthiophen-2-yl]aniline is sourced from PubChem (CID 634491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).