3-[6-[6-(4-aminophenyl)phenanthridin-1-yl]-1,3-benzothiazol-2-yl]aniline

C32H22N4S — CID 138749726

About 3-[6-[6-(4-aminophenyl)phenanthridin-1-yl]-1,3-benzothiazol-2-yl]aniline

3-[6-[6-(4-aminophenyl)phenanthridin-1-yl]-1,3-benzothiazol-2-yl]aniline (PubChem CID 138749726) has the molecular formula C32H22N4S and a molecular weight of 494.62 g/mol. Its IUPAC name is 3-[6-[6-(4-aminophenyl)phenanthridin-1-yl]-1,3-benzothiazol-2-yl]aniline.

Molecular Properties

• Compound Name: 3-[6-[6-(4-aminophenyl)phenanthridin-1-yl]-1,3-benzothiazol-2-yl]aniline
• PubChem CID: 138749726
• Molecular Formula: C32H22N4S
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.16
• IUPAC Name: 3-[6-[6-(4-aminophenyl)phenanthridin-1-yl]-1,3-benzothiazol-2-yl]aniline
• SMILES: Nc1ccc(-c2nc3cccc(-c4ccc5nc(-c6cccc(N)c6)sc5c4)c3c3ccccc23)cc1
• InChI: InChI=1S/C32H22N4S/c33-22-14-11-19(12-15-22)31-26-8-2-1-7-25(26)30-24(9-4-10-28(30)35-31)20-13-16-27-29(18-20)37-32(36-27)21-5-3-6-23(34)17-21/h1-18H,33-34H2
• InChIKey: NLQFSNLRYAGBLY-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 77.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[6-(4-aminophenyl)phenanthridin-1-yl]-1,3-benzothiazol-2-yl]aniline?

The IUPAC name of 3-[6-[6-(4-aminophenyl)phenanthridin-1-yl]-1,3-benzothiazol-2-yl]aniline (CID 138749726) is 3-[6-[6-(4-aminophenyl)phenanthridin-1-yl]-1,3-benzothiazol-2-yl]aniline.

What is the SMILES notation for 3-[6-[6-(4-aminophenyl)phenanthridin-1-yl]-1,3-benzothiazol-2-yl]aniline?

The canonical SMILES for 3-[6-[6-(4-aminophenyl)phenanthridin-1-yl]-1,3-benzothiazol-2-yl]aniline is Nc1ccc(-c2nc3cccc(-c4ccc5nc(-c6cccc(N)c6)sc5c4)c3c3ccccc23)cc1.

What is the InChIKey of 3-[6-[6-(4-aminophenyl)phenanthridin-1-yl]-1,3-benzothiazol-2-yl]aniline?

The InChIKey is NLQFSNLRYAGBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N4S/c33-22-14-11-19(12-15-22)31-26-8-2-1-7-25(26)30-24(9-4-10-28(30)35-31)20-13-16-27-29(18-20)37-32(36-27)21-5-3-6-23(34)17-21/h1-18H,33-34H2.

What are the key properties of 3-[6-[6-(4-aminophenyl)phenanthridin-1-yl]-1,3-benzothiazol-2-yl]aniline?

3-[6-[6-(4-aminophenyl)phenanthridin-1-yl]-1,3-benzothiazol-2-yl]aniline has a molecular weight of 494.62 g/mol, XLogP of 8.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[6-(4-aminophenyl)phenanthridin-1-yl]-1,3-benzothiazol-2-yl]aniline is sourced from PubChem (CID 138749726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).