2-[[4-[3-[4-[(2-aminophenyl)sulfanylmethyl]phenyl]phenyl]phenyl]methylsulfanyl]aniline

C32H28N2S2 — CID 71425347

IUPAC2-[[4-[3-[4-[(2-aminophenyl)sulfanylmethyl]phenyl]phenyl]phenyl]methylsulfanyl]aniline
SMILESNc1ccccc1SCc1ccc(-c2cccc(-c3ccc(CSc4ccccc4N)cc3)c2)cc1
InChIInChI=1S/C32H28N2S2/c33-29-8-1-3-10-31(29)35-21-23-12-16-25(17-13-23)27-6-5-7-28(20-27)26-18-14-24(15-19-26)22-36-32-11-4-2-9-30(32)34/h1-20H,21-22,33-34H2
InChIKeyRMCBDRLEGZIMHY-UHFFFAOYSA-N
MW504.72 g/mol
LogP8.77
Rot. Bonds8

About 2-[[4-[3-[4-[(2-aminophenyl)sulfanylmethyl]phenyl]phenyl]phenyl]methylsulfanyl]aniline

2-[[4-[3-[4-[(2-aminophenyl)sulfanylmethyl]phenyl]phenyl]phenyl]methylsulfanyl]aniline (PubChem CID 71425347) has the molecular formula C32H28N2S2 and a molecular weight of 504.72 g/mol. Its IUPAC name is 2-[[4-[3-[4-[(2-aminophenyl)sulfanylmethyl]phenyl]phenyl]phenyl]methylsulfanyl]aniline.

Molecular Properties

Compound Name2-[[4-[3-[4-[(2-aminophenyl)sulfanylmethyl]phenyl]phenyl]phenyl]methylsulfanyl]aniline
PubChem CID71425347
Molecular FormulaC32H28N2S2
Molecular Weight504.72 g/mol
Exact Mass504.17
IUPAC Name2-[[4-[3-[4-[(2-aminophenyl)sulfanylmethyl]phenyl]phenyl]phenyl]methylsulfanyl]aniline
SMILESNc1ccccc1SCc1ccc(-c2cccc(-c3ccc(CSc4ccccc4N)cc3)c2)cc1
InChIInChI=1S/C32H28N2S2/c33-29-8-1-3-10-31(29)35-21-23-12-16-25(17-13-23)27-6-5-7-28(20-27)26-18-14-24(15-19-26)22-36-32-11-4-2-9-30(32)34/h1-20H,21-22,33-34H2
InChIKeyRMCBDRLEGZIMHY-UHFFFAOYSA-N
XLogP8.77
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.72
LogP ≤ 58.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[4-[3-[4-[(2-aminophenyl)sulfanylmethyl]phenyl]phenyl]phenyl]methylsulfanyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[4-[(2-aminophenyl)sulfanylmethyl]phenyl]phenyl]phenyl]methylsulfanyl]aniline?
The IUPAC name of 2-[[4-[3-[4-[(2-aminophenyl)sulfanylmethyl]phenyl]phenyl]phenyl]methylsulfanyl]aniline (CID 71425347) is 2-[[4-[3-[4-[(2-aminophenyl)sulfanylmethyl]phenyl]phenyl]phenyl]methylsulfanyl]aniline.
What is the SMILES notation for 2-[[4-[3-[4-[(2-aminophenyl)sulfanylmethyl]phenyl]phenyl]phenyl]methylsulfanyl]aniline?
The canonical SMILES for 2-[[4-[3-[4-[(2-aminophenyl)sulfanylmethyl]phenyl]phenyl]phenyl]methylsulfanyl]aniline is Nc1ccccc1SCc1ccc(-c2cccc(-c3ccc(CSc4ccccc4N)cc3)c2)cc1.
What is the InChIKey of 2-[[4-[3-[4-[(2-aminophenyl)sulfanylmethyl]phenyl]phenyl]phenyl]methylsulfanyl]aniline?
The InChIKey is RMCBDRLEGZIMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2S2/c33-29-8-1-3-10-31(29)35-21-23-12-16-25(17-13-23)27-6-5-7-28(20-27)26-18-14-24(15-19-26)22-36-32-11-4-2-9-30(32)34/h1-20H,21-22,33-34H2.
What are the key properties of 2-[[4-[3-[4-[(2-aminophenyl)sulfanylmethyl]phenyl]phenyl]phenyl]methylsulfanyl]aniline?
2-[[4-[3-[4-[(2-aminophenyl)sulfanylmethyl]phenyl]phenyl]phenyl]methylsulfanyl]aniline has a molecular weight of 504.72 g/mol, XLogP of 8.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[4-[(2-aminophenyl)sulfanylmethyl]phenyl]phenyl]phenyl]methylsulfanyl]aniline is sourced from PubChem (CID 71425347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).