1-tert-butyl-4-phenylbenzene;8-(2,2-dimethylpropyl)-7H-purine

C26H32N4 — CID 161352097

IUPAC1-tert-butyl-4-phenylbenzene;8-(2,2-dimethylpropyl)-7H-purine
SMILESCC(C)(C)Cc1nc2ncncc2[nH]1.CC(C)(C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H18.C10H14N4/c1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-10(2,3)4-8-13-7-5-11-6-12-9(7)14-8/h4-12H,1-3H3;5-6H,4H2,1-3H3,(H,11,12,13,14)
InChIKeyVOBCHCRECPMXQR-UHFFFAOYSA-N
MW400.57 g/mol
LogP6.59
Rot. Bonds2

About 1-tert-butyl-4-phenylbenzene;8-(2,2-dimethylpropyl)-7H-purine

1-tert-butyl-4-phenylbenzene;8-(2,2-dimethylpropyl)-7H-purine (PubChem CID 161352097) has the molecular formula C26H32N4 and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-tert-butyl-4-phenylbenzene;8-(2,2-dimethylpropyl)-7H-purine.

Molecular Properties

Compound Name1-tert-butyl-4-phenylbenzene;8-(2,2-dimethylpropyl)-7H-purine
PubChem CID161352097
Molecular FormulaC26H32N4
Molecular Weight400.57 g/mol
Exact Mass400.26
IUPAC Name1-tert-butyl-4-phenylbenzene;8-(2,2-dimethylpropyl)-7H-purine
SMILESCC(C)(C)Cc1nc2ncncc2[nH]1.CC(C)(C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H18.C10H14N4/c1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-10(2,3)4-8-13-7-5-11-6-12-9(7)14-8/h4-12H,1-3H3;5-6H,4H2,1-3H3,(H,11,12,13,14)
InChIKeyVOBCHCRECPMXQR-UHFFFAOYSA-N
XLogP6.59
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-phenylbenzene;8-(2,2-dimethylpropyl)-7H-purine?
The IUPAC name of 1-tert-butyl-4-phenylbenzene;8-(2,2-dimethylpropyl)-7H-purine (CID 161352097) is 1-tert-butyl-4-phenylbenzene;8-(2,2-dimethylpropyl)-7H-purine.
What is the SMILES notation for 1-tert-butyl-4-phenylbenzene;8-(2,2-dimethylpropyl)-7H-purine?
The canonical SMILES for 1-tert-butyl-4-phenylbenzene;8-(2,2-dimethylpropyl)-7H-purine is CC(C)(C)Cc1nc2ncncc2[nH]1.CC(C)(C)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-tert-butyl-4-phenylbenzene;8-(2,2-dimethylpropyl)-7H-purine?
The InChIKey is VOBCHCRECPMXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18.C10H14N4/c1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-10(2,3)4-8-13-7-5-11-6-12-9(7)14-8/h4-12H,1-3H3;5-6H,4H2,1-3H3,(H,11,12,13,14).
What are the key properties of 1-tert-butyl-4-phenylbenzene;8-(2,2-dimethylpropyl)-7H-purine?
1-tert-butyl-4-phenylbenzene;8-(2,2-dimethylpropyl)-7H-purine has a molecular weight of 400.57 g/mol, XLogP of 6.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-phenylbenzene;8-(2,2-dimethylpropyl)-7H-purine is sourced from PubChem (CID 161352097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).