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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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).