4-tert-butylbenzoic acid;1-(4-tert-butylphenyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]propan-1-one;2-[[4-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethylsilane

C60H78N8O5Si2 — CID 157201479

About 4-tert-butylbenzoic acid;1-(4-tert-butylphenyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]propan-1-one;2-[[4-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethylsilane

4-tert-butylbenzoic acid;1-(4-tert-butylphenyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]propan-1-one;2-[[4-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 157201479) has the molecular formula C60H78N8O5Si2 and a molecular weight of 1047.51 g/mol. Its IUPAC name is 4-tert-butylbenzoic acid;1-(4-tert-butylphenyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]propan-1-one;2-[[4-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 4-tert-butylbenzoic acid;1-(4-tert-butylphenyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]propan-1-one;2-[[4-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethylsilane
• PubChem CID: 157201479
• Molecular Formula: C60H78N8O5Si2
• Molecular Weight: 1047.51 g/mol
• Exact Mass: 1046.56
• IUPAC Name: 4-tert-butylbenzoic acid;1-(4-tert-butylphenyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]propan-1-one;2-[[4-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethylsilane
• SMILES: CC(C)(C)c1ccc(C(=O)CCc2ccc(-c3ncnc4c3cnn4COCC[Si](C)(C)C)cc2)cc1.CC(C)(C)c1ccc(C(=O)O)cc1.CCc1ccc(-c2ncnc3c2cnn3COCC[Si](C)(C)C)cc1
• InChI: InChI=1S/C30H38N4O2Si.C19H26N4OSi.C11H14O2/c1-30(2,3)25-14-12-23(13-15-25)27(35)16-9-22-7-10-24(11-8-22)28-26-19-33-34(29(26)32-20-31-28)21-36-17-18-37(4,5)6;1-5-15-6-8-16(9-7-15)18-17-12-22-23(19(17)21-13-20-18)14-24-10-11-25(2,3)4;1-11(2,3)9-6-4-8(5-7-9)10(12)13/h7-8,10-15,19-20H,9,16-18,21H2,1-6H3;6-9,12-13H,5,10-11,14H2,1-4H3;4-7H,1-3H3,(H,12,13)
• InChIKey: AQVQENGTTVCJEI-UHFFFAOYSA-N
• XLogP: 13.97
• TPSA: 160.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.51
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylbenzoic acid;1-(4-tert-butylphenyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]propan-1-one;2-[[4-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethylsilane?

The IUPAC name of 4-tert-butylbenzoic acid;1-(4-tert-butylphenyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]propan-1-one;2-[[4-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethylsilane (CID 157201479) is 4-tert-butylbenzoic acid;1-(4-tert-butylphenyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]propan-1-one;2-[[4-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethylsilane.

What is the SMILES notation for 4-tert-butylbenzoic acid;1-(4-tert-butylphenyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]propan-1-one;2-[[4-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethylsilane?

The canonical SMILES for 4-tert-butylbenzoic acid;1-(4-tert-butylphenyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]propan-1-one;2-[[4-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethylsilane is CC(C)(C)c1ccc(C(=O)CCc2ccc(-c3ncnc4c3cnn4COCC[Si](C)(C)C)cc2)cc1.CC(C)(C)c1ccc(C(=O)O)cc1.CCc1ccc(-c2ncnc3c2cnn3COCC[Si](C)(C)C)cc1.

What is the InChIKey of 4-tert-butylbenzoic acid;1-(4-tert-butylphenyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]propan-1-one;2-[[4-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethylsilane?

The InChIKey is AQVQENGTTVCJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O2Si.C19H26N4OSi.C11H14O2/c1-30(2,3)25-14-12-23(13-15-25)27(35)16-9-22-7-10-24(11-8-22)28-26-19-33-34(29(26)32-20-31-28)21-36-17-18-37(4,5)6;1-5-15-6-8-16(9-7-15)18-17-12-22-23(19(17)21-13-20-18)14-24-10-11-25(2,3)4;1-11(2,3)9-6-4-8(5-7-9)10(12)13/h7-8,10-15,19-20H,9,16-18,21H2,1-6H3;6-9,12-13H,5,10-11,14H2,1-4H3;4-7H,1-3H3,(H,12,13).

What are the key properties of 4-tert-butylbenzoic acid;1-(4-tert-butylphenyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]propan-1-one;2-[[4-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethylsilane?

4-tert-butylbenzoic acid;1-(4-tert-butylphenyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]propan-1-one;2-[[4-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 1047.51 g/mol, XLogP of 13.97, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butylbenzoic acid;1-(4-tert-butylphenyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]propan-1-one;2-[[4-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 157201479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).