9-benzyl-8-(9-benzyl-6-phenylpurin-8-yl)-6-phenylpurine

C36H26N8 — CID 139039538

IUPAC9-benzyl-8-(9-benzyl-6-phenylpurin-8-yl)-6-phenylpurine
SMILESc1ccc(Cn2c(-c3nc4c(-c5ccccc5)ncnc4n3Cc3ccccc3)nc3c(-c4ccccc4)ncnc32)cc1
InChIInChI=1S/C36H26N8/c1-5-13-25(14-6-1)21-43-33-31(29(37-23-39-33)27-17-9-3-10-18-27)41-35(43)36-42-32-30(28-19-11-4-12-20-28)38-24-40-34(32)44(36)22-26-15-7-2-8-16-26/h1-20,23-24H,21-22H2
InChIKeyGRWKQVRLBSFLDE-UHFFFAOYSA-N
MW570.66 g/mol
LogP7.06
Rot. Bonds7

About 9-benzyl-8-(9-benzyl-6-phenylpurin-8-yl)-6-phenylpurine

9-benzyl-8-(9-benzyl-6-phenylpurin-8-yl)-6-phenylpurine (PubChem CID 139039538) has the molecular formula C36H26N8 and a molecular weight of 570.66 g/mol. Its IUPAC name is 9-benzyl-8-(9-benzyl-6-phenylpurin-8-yl)-6-phenylpurine.

Molecular Properties

Compound Name9-benzyl-8-(9-benzyl-6-phenylpurin-8-yl)-6-phenylpurine
PubChem CID139039538
Molecular FormulaC36H26N8
Molecular Weight570.66 g/mol
Exact Mass570.23
IUPAC Name9-benzyl-8-(9-benzyl-6-phenylpurin-8-yl)-6-phenylpurine
SMILESc1ccc(Cn2c(-c3nc4c(-c5ccccc5)ncnc4n3Cc3ccccc3)nc3c(-c4ccccc4)ncnc32)cc1
InChIInChI=1S/C36H26N8/c1-5-13-25(14-6-1)21-43-33-31(29(37-23-39-33)27-17-9-3-10-18-27)41-35(43)36-42-32-30(28-19-11-4-12-20-28)38-24-40-34(32)44(36)22-26-15-7-2-8-16-26/h1-20,23-24H,21-22H2
InChIKeyGRWKQVRLBSFLDE-UHFFFAOYSA-N
XLogP7.06
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.66
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Miransertib
CID 53262401
9-(2-phenylethyl)-9H-purin-6-amine
CID 309375
Fazadinium Bromide
CID 6321422
2-[Trans-(4-Aminocyclohexyl)Amino]-6-(Benzyl-Amino)-9-Cyclopentylpurine
CID 3543
9-(Phenylmethyl)-9H-purin-6-amine
CID 20262
Mdl-106327DA
CID 9958681
9-[1-({4-[3-phenyl-5-(1H-1,2,3,4-tetrazol-5-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-9H-purin-6-amine
CID 11180086
1H-Purine, 2,6-diphenyl-
CID 11572592
8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-(piperidin-1-yl)-9H-purine
CID 25190878
1-(1-Benzylpiperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 56973425
US11420970, Example 198
CID 156073186
N-[(1-benzylbenzimidazol-2-yl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine
CID 1043331

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-8-(9-benzyl-6-phenylpurin-8-yl)-6-phenylpurine?
The IUPAC name of 9-benzyl-8-(9-benzyl-6-phenylpurin-8-yl)-6-phenylpurine (CID 139039538) is 9-benzyl-8-(9-benzyl-6-phenylpurin-8-yl)-6-phenylpurine.
What is the SMILES notation for 9-benzyl-8-(9-benzyl-6-phenylpurin-8-yl)-6-phenylpurine?
The canonical SMILES for 9-benzyl-8-(9-benzyl-6-phenylpurin-8-yl)-6-phenylpurine is c1ccc(Cn2c(-c3nc4c(-c5ccccc5)ncnc4n3Cc3ccccc3)nc3c(-c4ccccc4)ncnc32)cc1.
What is the InChIKey of 9-benzyl-8-(9-benzyl-6-phenylpurin-8-yl)-6-phenylpurine?
The InChIKey is GRWKQVRLBSFLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N8/c1-5-13-25(14-6-1)21-43-33-31(29(37-23-39-33)27-17-9-3-10-18-27)41-35(43)36-42-32-30(28-19-11-4-12-20-28)38-24-40-34(32)44(36)22-26-15-7-2-8-16-26/h1-20,23-24H,21-22H2.
What are the key properties of 9-benzyl-8-(9-benzyl-6-phenylpurin-8-yl)-6-phenylpurine?
9-benzyl-8-(9-benzyl-6-phenylpurin-8-yl)-6-phenylpurine has a molecular weight of 570.66 g/mol, XLogP of 7.06, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-8-(9-benzyl-6-phenylpurin-8-yl)-6-phenylpurine is sourced from PubChem (CID 139039538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).