9-benzyl-2-phenyl-6-[(E)-2-phenylethenyl]purine

C26H20N4 — CID 6474523

IUPAC9-benzyl-2-phenyl-6-[(E)-2-phenylethenyl]purine
SMILESC(=C/c1nc(-c2ccccc2)nc2c1ncn2Cc1ccccc1)\c1ccccc1
InChIInChI=1S/C26H20N4/c1-4-10-20(11-5-1)16-17-23-24-26(29-25(28-23)22-14-8-3-9-15-22)30(19-27-24)18-21-12-6-2-7-13-21/h1-17,19H,18H2/b17-16+
InChIKeyYDYCHGYKELBHQV-WUKNDPDISA-N
MW388.47 g/mol
LogP5.71
Rot. Bonds5

About 9-benzyl-2-phenyl-6-[(E)-2-phenylethenyl]purine

9-benzyl-2-phenyl-6-[(E)-2-phenylethenyl]purine (PubChem CID 6474523) has the molecular formula C26H20N4 and a molecular weight of 388.47 g/mol. Its IUPAC name is 9-benzyl-2-phenyl-6-[(E)-2-phenylethenyl]purine.

Molecular Properties

Compound Name9-benzyl-2-phenyl-6-[(E)-2-phenylethenyl]purine
PubChem CID6474523
Molecular FormulaC26H20N4
Molecular Weight388.47 g/mol
Exact Mass388.17
IUPAC Name9-benzyl-2-phenyl-6-[(E)-2-phenylethenyl]purine
SMILESC(=C/c1nc(-c2ccccc2)nc2c1ncn2Cc1ccccc1)\c1ccccc1
InChIInChI=1S/C26H20N4/c1-4-10-20(11-5-1)16-17-23-24-26(29-25(28-23)22-14-8-3-9-15-22)30(19-27-24)18-21-12-6-2-7-13-21/h1-17,19H,18H2/b17-16+
InChIKeyYDYCHGYKELBHQV-WUKNDPDISA-N
XLogP5.71
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-2-phenyl-6-[(E)-2-phenylethenyl]purine?
The IUPAC name of 9-benzyl-2-phenyl-6-[(E)-2-phenylethenyl]purine (CID 6474523) is 9-benzyl-2-phenyl-6-[(E)-2-phenylethenyl]purine.
What is the SMILES notation for 9-benzyl-2-phenyl-6-[(E)-2-phenylethenyl]purine?
The canonical SMILES for 9-benzyl-2-phenyl-6-[(E)-2-phenylethenyl]purine is C(=C/c1nc(-c2ccccc2)nc2c1ncn2Cc1ccccc1)\c1ccccc1.
What is the InChIKey of 9-benzyl-2-phenyl-6-[(E)-2-phenylethenyl]purine?
The InChIKey is YDYCHGYKELBHQV-WUKNDPDISA-N. The full InChI is InChI=1S/C26H20N4/c1-4-10-20(11-5-1)16-17-23-24-26(29-25(28-23)22-14-8-3-9-15-22)30(19-27-24)18-21-12-6-2-7-13-21/h1-17,19H,18H2/b17-16+.
What are the key properties of 9-benzyl-2-phenyl-6-[(E)-2-phenylethenyl]purine?
9-benzyl-2-phenyl-6-[(E)-2-phenylethenyl]purine has a molecular weight of 388.47 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2-phenyl-6-[(E)-2-phenylethenyl]purine is sourced from PubChem (CID 6474523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).