4-N-(4-aminophenyl)-4-N-[4-(5-thiophen-2-ylthiophen-2-yl)phenyl]benzene-1,4-diamine

C26H21N3S2 — CID 102055550

IUPAC4-N-(4-aminophenyl)-4-N-[4-(5-thiophen-2-ylthiophen-2-yl)phenyl]benzene-1,4-diamine
SMILESNc1ccc(N(c2ccc(N)cc2)c2ccc(-c3ccc(-c4cccs4)s3)cc2)cc1
InChIInChI=1S/C26H21N3S2/c27-19-5-11-22(12-6-19)29(23-13-7-20(28)8-14-23)21-9-3-18(4-10-21)24-15-16-26(31-24)25-2-1-17-30-25/h1-17H,27-28H2
InChIKeySXZGJFUMXRZULE-UHFFFAOYSA-N
MW439.61 g/mol
LogP7.78
Rot. Bonds5

About 4-N-(4-aminophenyl)-4-N-[4-(5-thiophen-2-ylthiophen-2-yl)phenyl]benzene-1,4-diamine

4-N-(4-aminophenyl)-4-N-[4-(5-thiophen-2-ylthiophen-2-yl)phenyl]benzene-1,4-diamine (PubChem CID 102055550) has the molecular formula C26H21N3S2 and a molecular weight of 439.61 g/mol. Its IUPAC name is 4-N-(4-aminophenyl)-4-N-[4-(5-thiophen-2-ylthiophen-2-yl)phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(4-aminophenyl)-4-N-[4-(5-thiophen-2-ylthiophen-2-yl)phenyl]benzene-1,4-diamine
PubChem CID102055550
Molecular FormulaC26H21N3S2
Molecular Weight439.61 g/mol
Exact Mass439.12
IUPAC Name4-N-(4-aminophenyl)-4-N-[4-(5-thiophen-2-ylthiophen-2-yl)phenyl]benzene-1,4-diamine
SMILESNc1ccc(N(c2ccc(N)cc2)c2ccc(-c3ccc(-c4cccs4)s3)cc2)cc1
InChIInChI=1S/C26H21N3S2/c27-19-5-11-22(12-6-19)29(23-13-7-20(28)8-14-23)21-9-3-18(4-10-21)24-15-16-26(31-24)25-2-1-17-30-25/h1-17H,27-28H2
InChIKeySXZGJFUMXRZULE-UHFFFAOYSA-N
XLogP7.78
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.61
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(4-tert-butylphenyl)-4-[4-[N-(4-tert-butylphenyl)-4-[4-[4-(5-thiophen-2-ylthiophen-2-yl)-N-[4-(5-thiophen-2-ylthiophen-2-yl)phenyl]anilino]phenyl]anilino]phenyl]-N-methylaniline
CID 58825535
2-[4-(N-[4-[5-[5-[4-[4-(2-hydroxyethyl)-N-(4-thiophen-2-ylphenyl)anilino]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-4-thiophen-2-ylanilino)phenyl]ethanol
CID 59863802
[4-(5-thiophen-2-ylthiophen-2-yl)phenyl]boronic acid
CID 101473229
1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]benzene-1,4-diamine
CID 164820260
5-[4-(N-(4-thiophen-2-ylphenyl)anilino)phenyl]thiophene-2-carbaldehyde
CID 72702102
4-methyl-N-[4-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thiophen-2-yl]phenyl]-N-(4-methylphenyl)aniline
CID 18513254
2,5-dithiophen-2-ylthiophene;ethane
CID 169103820
4-methyl-N-(4-methylphenyl)-N-[4-[2-(5-thiophen-2-ylthiophen-2-yl)ethyl]phenyl]aniline
CID 154532963
2-thiophen-2-yl-5-[4-(2,2,2-trifluoroethyl)phenyl]thiophene
CID 163635945
1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine;1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-[4-[4-(5-phenylthiophen-2-yl)-N-[4-(5-phenylthiophen-2-yl)phenyl]anilino]phenyl]phenyl]benzene-1,4-diamine
CID 159275595
N-phenyl-N-[4-(5-phenylthiophen-2-yl)phenyl]-4-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]aniline
CID 59650430
4-(4-thiophen-2-ylphenoxy)aniline
CID 16768553

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-aminophenyl)-4-N-[4-(5-thiophen-2-ylthiophen-2-yl)phenyl]benzene-1,4-diamine?
The IUPAC name of 4-N-(4-aminophenyl)-4-N-[4-(5-thiophen-2-ylthiophen-2-yl)phenyl]benzene-1,4-diamine (CID 102055550) is 4-N-(4-aminophenyl)-4-N-[4-(5-thiophen-2-ylthiophen-2-yl)phenyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-(4-aminophenyl)-4-N-[4-(5-thiophen-2-ylthiophen-2-yl)phenyl]benzene-1,4-diamine?
The canonical SMILES for 4-N-(4-aminophenyl)-4-N-[4-(5-thiophen-2-ylthiophen-2-yl)phenyl]benzene-1,4-diamine is Nc1ccc(N(c2ccc(N)cc2)c2ccc(-c3ccc(-c4cccs4)s3)cc2)cc1.
What is the InChIKey of 4-N-(4-aminophenyl)-4-N-[4-(5-thiophen-2-ylthiophen-2-yl)phenyl]benzene-1,4-diamine?
The InChIKey is SXZGJFUMXRZULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3S2/c27-19-5-11-22(12-6-19)29(23-13-7-20(28)8-14-23)21-9-3-18(4-10-21)24-15-16-26(31-24)25-2-1-17-30-25/h1-17H,27-28H2.
What are the key properties of 4-N-(4-aminophenyl)-4-N-[4-(5-thiophen-2-ylthiophen-2-yl)phenyl]benzene-1,4-diamine?
4-N-(4-aminophenyl)-4-N-[4-(5-thiophen-2-ylthiophen-2-yl)phenyl]benzene-1,4-diamine has a molecular weight of 439.61 g/mol, XLogP of 7.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-aminophenyl)-4-N-[4-(5-thiophen-2-ylthiophen-2-yl)phenyl]benzene-1,4-diamine is sourced from PubChem (CID 102055550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).