1-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-8-quinazolin-2-yl-3-(triazin-4-yl)purin-2-yl]acridine

C53H31N11OS — CID 140985955

About 1-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-8-quinazolin-2-yl-3-(triazin-4-yl)purin-2-yl]acridine

1-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-8-quinazolin-2-yl-3-(triazin-4-yl)purin-2-yl]acridine (PubChem CID 140985955) has the molecular formula C53H31N11OS and a molecular weight of 869.97 g/mol. Its IUPAC name is 1-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-8-quinazolin-2-yl-3-(triazin-4-yl)purin-2-yl]acridine.

Molecular Properties

• Compound Name: 1-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-8-quinazolin-2-yl-3-(triazin-4-yl)purin-2-yl]acridine
• PubChem CID: 140985955
• Molecular Formula: C53H31N11OS
• Molecular Weight: 869.97 g/mol
• Exact Mass: 869.24
• IUPAC Name: 1-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-8-quinazolin-2-yl-3-(triazin-4-yl)purin-2-yl]acridine
• SMILES: c1ccc2nc(C3=NC4=C(c5cc6ccccc6[nH]5)N(c5cc6ccccc6s5)C(c5cc6ccccc6o5)(c5cccc6nc7ccccc7cc56)N(c5ccnnn5)C4=N3)ncc2c1
• InChI: InChI=1S/C53H31N11OS/c1-6-18-38-31(12-1)26-36-37(17-11-21-41(36)56-38)53(45-28-33-14-4-9-22-43(33)65-45)63(46-24-25-55-62-61-46)52-48(59-51(60-52)50-54-30-35-16-3-8-20-40(35)58-50)49(42-27-32-13-2-7-19-39(32)57-42)64(53)47-29-34-15-5-10-23-44(34)66-47/h1-30,57H
• InChIKey: AHNQBLQEMHKZNF-UHFFFAOYSA-N
• XLogP: 11.41
• TPSA: 137.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.97
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-8-quinazolin-2-yl-3-(triazin-4-yl)purin-2-yl]acridine?

The IUPAC name of 1-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-8-quinazolin-2-yl-3-(triazin-4-yl)purin-2-yl]acridine (CID 140985955) is 1-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-8-quinazolin-2-yl-3-(triazin-4-yl)purin-2-yl]acridine.

What is the SMILES notation for 1-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-8-quinazolin-2-yl-3-(triazin-4-yl)purin-2-yl]acridine?

The canonical SMILES for 1-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-8-quinazolin-2-yl-3-(triazin-4-yl)purin-2-yl]acridine is c1ccc2nc(C3=NC4=C(c5cc6ccccc6[nH]5)N(c5cc6ccccc6s5)C(c5cc6ccccc6o5)(c5cccc6nc7ccccc7cc56)N(c5ccnnn5)C4=N3)ncc2c1.

What is the InChIKey of 1-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-8-quinazolin-2-yl-3-(triazin-4-yl)purin-2-yl]acridine?

The InChIKey is AHNQBLQEMHKZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N11OS/c1-6-18-38-31(12-1)26-36-37(17-11-21-41(36)56-38)53(45-28-33-14-4-9-22-43(33)65-45)63(46-24-25-55-62-61-46)52-48(59-51(60-52)50-54-30-35-16-3-8-20-40(35)58-50)49(42-27-32-13-2-7-19-39(32)57-42)64(53)47-29-34-15-5-10-23-44(34)66-47/h1-30,57H.

What are the key properties of 1-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-8-quinazolin-2-yl-3-(triazin-4-yl)purin-2-yl]acridine?

1-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-8-quinazolin-2-yl-3-(triazin-4-yl)purin-2-yl]acridine has a molecular weight of 869.97 g/mol, XLogP of 11.41, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-8-quinazolin-2-yl-3-(triazin-4-yl)purin-2-yl]acridine is sourced from PubChem (CID 140985955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).