9-benzyl-6-[2-(9-benzylpurin-6-yl)ethynyl]purine

C26H18N8 — CID 12067793

IUPAC9-benzyl-6-[2-(9-benzylpurin-6-yl)ethynyl]purine
SMILESC(#Cc1ncnc2c1ncn2Cc1ccccc1)c1ncnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C26H18N8/c1-3-7-19(8-4-1)13-33-17-31-23-21(27-15-29-25(23)33)11-12-22-24-26(30-16-28-22)34(18-32-24)14-20-9-5-2-6-10-20/h1-10,15-18H,13-14H2
InChIKeyLEHMKWBDPAXDPI-UHFFFAOYSA-N
MW442.49 g/mol
LogP3.46
Rot. Bonds4

About 9-benzyl-6-[2-(9-benzylpurin-6-yl)ethynyl]purine

9-benzyl-6-[2-(9-benzylpurin-6-yl)ethynyl]purine (PubChem CID 12067793) has the molecular formula C26H18N8 and a molecular weight of 442.49 g/mol. Its IUPAC name is 9-benzyl-6-[2-(9-benzylpurin-6-yl)ethynyl]purine.

Molecular Properties

Compound Name9-benzyl-6-[2-(9-benzylpurin-6-yl)ethynyl]purine
PubChem CID12067793
Molecular FormulaC26H18N8
Molecular Weight442.49 g/mol
Exact Mass442.17
IUPAC Name9-benzyl-6-[2-(9-benzylpurin-6-yl)ethynyl]purine
SMILESC(#Cc1ncnc2c1ncn2Cc1ccccc1)c1ncnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C26H18N8/c1-3-7-19(8-4-1)13-33-17-31-23-21(27-15-29-25(23)33)11-12-22-24-26(30-16-28-22)34(18-32-24)14-20-9-5-2-6-10-20/h1-10,15-18H,13-14H2
InChIKeyLEHMKWBDPAXDPI-UHFFFAOYSA-N
XLogP3.46
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-6-[2-(9-benzylpurin-6-yl)ethynyl]purine?
The IUPAC name of 9-benzyl-6-[2-(9-benzylpurin-6-yl)ethynyl]purine (CID 12067793) is 9-benzyl-6-[2-(9-benzylpurin-6-yl)ethynyl]purine.
What is the SMILES notation for 9-benzyl-6-[2-(9-benzylpurin-6-yl)ethynyl]purine?
The canonical SMILES for 9-benzyl-6-[2-(9-benzylpurin-6-yl)ethynyl]purine is C(#Cc1ncnc2c1ncn2Cc1ccccc1)c1ncnc2c1ncn2Cc1ccccc1.
What is the InChIKey of 9-benzyl-6-[2-(9-benzylpurin-6-yl)ethynyl]purine?
The InChIKey is LEHMKWBDPAXDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N8/c1-3-7-19(8-4-1)13-33-17-31-23-21(27-15-29-25(23)33)11-12-22-24-26(30-16-28-22)34(18-32-24)14-20-9-5-2-6-10-20/h1-10,15-18H,13-14H2.
What are the key properties of 9-benzyl-6-[2-(9-benzylpurin-6-yl)ethynyl]purine?
9-benzyl-6-[2-(9-benzylpurin-6-yl)ethynyl]purine has a molecular weight of 442.49 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-6-[2-(9-benzylpurin-6-yl)ethynyl]purine is sourced from PubChem (CID 12067793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).