9-[3-[4-[1-[4-[3-(6-aminopurin-9-yl)propoxy]phenyl]-2,2-diphenylethenyl]phenoxy]propyl]purin-6-amine

C42H38N10O2 — CID 102026182

About 9-[3-[4-[1-[4-[3-(6-aminopurin-9-yl)propoxy]phenyl]-2,2-diphenylethenyl]phenoxy]propyl]purin-6-amine

9-[3-[4-[1-[4-[3-(6-aminopurin-9-yl)propoxy]phenyl]-2,2-diphenylethenyl]phenoxy]propyl]purin-6-amine (PubChem CID 102026182) has the molecular formula C42H38N10O2 and a molecular weight of 714.83 g/mol. Its IUPAC name is 9-[3-[4-[1-[4-[3-(6-aminopurin-9-yl)propoxy]phenyl]-2,2-diphenylethenyl]phenoxy]propyl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[3-[4-[1-[4-[3-(6-aminopurin-9-yl)propoxy]phenyl]-2,2-diphenylethenyl]phenoxy]propyl]purin-6-amine
• PubChem CID: 102026182
• Molecular Formula: C42H38N10O2
• Molecular Weight: 714.83 g/mol
• Exact Mass: 714.32
• IUPAC Name: 9-[3-[4-[1-[4-[3-(6-aminopurin-9-yl)propoxy]phenyl]-2,2-diphenylethenyl]phenoxy]propyl]purin-6-amine
• SMILES: Nc1ncnc2c1ncn2CCCOc1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccc(OCCCn3cnc4c(N)ncnc43)cc2)cc1
• InChI: InChI=1S/C42H38N10O2/c43-39-37-41(47-25-45-39)51(27-49-37)21-7-23-53-33-17-13-31(14-18-33)36(35(29-9-3-1-4-10-29)30-11-5-2-6-12-30)32-15-19-34(20-16-32)54-24-8-22-52-28-50-38-40(44)46-26-48-42(38)52/h1-6,9-20,25-28H,7-8,21-24H2,(H2,43,45,47)(H2,44,46,48)
• InChIKey: LZUFFRQGFZJFBG-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 157.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.83
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-[1-[4-[3-(6-aminopurin-9-yl)propoxy]phenyl]-2,2-diphenylethenyl]phenoxy]propyl]purin-6-amine?

The IUPAC name of 9-[3-[4-[1-[4-[3-(6-aminopurin-9-yl)propoxy]phenyl]-2,2-diphenylethenyl]phenoxy]propyl]purin-6-amine (CID 102026182) is 9-[3-[4-[1-[4-[3-(6-aminopurin-9-yl)propoxy]phenyl]-2,2-diphenylethenyl]phenoxy]propyl]purin-6-amine.

What is the SMILES notation for 9-[3-[4-[1-[4-[3-(6-aminopurin-9-yl)propoxy]phenyl]-2,2-diphenylethenyl]phenoxy]propyl]purin-6-amine?

The canonical SMILES for 9-[3-[4-[1-[4-[3-(6-aminopurin-9-yl)propoxy]phenyl]-2,2-diphenylethenyl]phenoxy]propyl]purin-6-amine is Nc1ncnc2c1ncn2CCCOc1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccc(OCCCn3cnc4c(N)ncnc43)cc2)cc1.

What is the InChIKey of 9-[3-[4-[1-[4-[3-(6-aminopurin-9-yl)propoxy]phenyl]-2,2-diphenylethenyl]phenoxy]propyl]purin-6-amine?

The InChIKey is LZUFFRQGFZJFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N10O2/c43-39-37-41(47-25-45-39)51(27-49-37)21-7-23-53-33-17-13-31(14-18-33)36(35(29-9-3-1-4-10-29)30-11-5-2-6-12-30)32-15-19-34(20-16-32)54-24-8-22-52-28-50-38-40(44)46-26-48-42(38)52/h1-6,9-20,25-28H,7-8,21-24H2,(H2,43,45,47)(H2,44,46,48).

What are the key properties of 9-[3-[4-[1-[4-[3-(6-aminopurin-9-yl)propoxy]phenyl]-2,2-diphenylethenyl]phenoxy]propyl]purin-6-amine?

9-[3-[4-[1-[4-[3-(6-aminopurin-9-yl)propoxy]phenyl]-2,2-diphenylethenyl]phenoxy]propyl]purin-6-amine has a molecular weight of 714.83 g/mol, XLogP of 7.08, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[4-[1-[4-[3-(6-aminopurin-9-yl)propoxy]phenyl]-2,2-diphenylethenyl]phenoxy]propyl]purin-6-amine is sourced from PubChem (CID 102026182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).