3-(4-hydroxyphenyl)-1-isoquinolin-6-ylhexan-2-one;1-isoquinolin-6-yl-3-[4-tri(propan-2-yl)silyloxyphenyl]hexan-2-one

C51H62N2O4Si — CID 158476291

About 3-(4-hydroxyphenyl)-1-isoquinolin-6-ylhexan-2-one;1-isoquinolin-6-yl-3-[4-tri(propan-2-yl)silyloxyphenyl]hexan-2-one

3-(4-hydroxyphenyl)-1-isoquinolin-6-ylhexan-2-one;1-isoquinolin-6-yl-3-[4-tri(propan-2-yl)silyloxyphenyl]hexan-2-one (PubChem CID 158476291) has the molecular formula C51H62N2O4Si and a molecular weight of 795.15 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-1-isoquinolin-6-ylhexan-2-one;1-isoquinolin-6-yl-3-[4-tri(propan-2-yl)silyloxyphenyl]hexan-2-one.

Molecular Properties

• Compound Name: 3-(4-hydroxyphenyl)-1-isoquinolin-6-ylhexan-2-one;1-isoquinolin-6-yl-3-[4-tri(propan-2-yl)silyloxyphenyl]hexan-2-one
• PubChem CID: 158476291
• Molecular Formula: C51H62N2O4Si
• Molecular Weight: 795.15 g/mol
• Exact Mass: 794.45
• IUPAC Name: 3-(4-hydroxyphenyl)-1-isoquinolin-6-ylhexan-2-one;1-isoquinolin-6-yl-3-[4-tri(propan-2-yl)silyloxyphenyl]hexan-2-one
• SMILES: CCCC(C(=O)Cc1ccc2cnccc2c1)c1ccc(O)cc1.CCCC(C(=O)Cc1ccc2cnccc2c1)c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc1
• InChI: InChI=1S/C30H41NO2Si.C21H21NO2/c1-8-9-29(30(32)19-24-10-11-27-20-31-17-16-26(27)18-24)25-12-14-28(15-13-25)33-34(21(2)3,22(4)5)23(6)7;1-2-3-20(16-6-8-19(23)9-7-16)21(24)13-15-4-5-18-14-22-11-10-17(18)12-15/h10-18,20-23,29H,8-9,19H2,1-7H3;4-12,14,20,23H,2-3,13H2,1H3
• InChIKey: HGZBVDAPVVYENA-UHFFFAOYSA-N
• XLogP: 13.12
• TPSA: 89.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.15
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-1-isoquinolin-6-ylhexan-2-one;1-isoquinolin-6-yl-3-[4-tri(propan-2-yl)silyloxyphenyl]hexan-2-one?

The IUPAC name of 3-(4-hydroxyphenyl)-1-isoquinolin-6-ylhexan-2-one;1-isoquinolin-6-yl-3-[4-tri(propan-2-yl)silyloxyphenyl]hexan-2-one (CID 158476291) is 3-(4-hydroxyphenyl)-1-isoquinolin-6-ylhexan-2-one;1-isoquinolin-6-yl-3-[4-tri(propan-2-yl)silyloxyphenyl]hexan-2-one.

What is the SMILES notation for 3-(4-hydroxyphenyl)-1-isoquinolin-6-ylhexan-2-one;1-isoquinolin-6-yl-3-[4-tri(propan-2-yl)silyloxyphenyl]hexan-2-one?

The canonical SMILES for 3-(4-hydroxyphenyl)-1-isoquinolin-6-ylhexan-2-one;1-isoquinolin-6-yl-3-[4-tri(propan-2-yl)silyloxyphenyl]hexan-2-one is CCCC(C(=O)Cc1ccc2cnccc2c1)c1ccc(O)cc1.CCCC(C(=O)Cc1ccc2cnccc2c1)c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc1.

What is the InChIKey of 3-(4-hydroxyphenyl)-1-isoquinolin-6-ylhexan-2-one;1-isoquinolin-6-yl-3-[4-tri(propan-2-yl)silyloxyphenyl]hexan-2-one?

The InChIKey is HGZBVDAPVVYENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO2Si.C21H21NO2/c1-8-9-29(30(32)19-24-10-11-27-20-31-17-16-26(27)18-24)25-12-14-28(15-13-25)33-34(21(2)3,22(4)5)23(6)7;1-2-3-20(16-6-8-19(23)9-7-16)21(24)13-15-4-5-18-14-22-11-10-17(18)12-15/h10-18,20-23,29H,8-9,19H2,1-7H3;4-12,14,20,23H,2-3,13H2,1H3.

What are the key properties of 3-(4-hydroxyphenyl)-1-isoquinolin-6-ylhexan-2-one;1-isoquinolin-6-yl-3-[4-tri(propan-2-yl)silyloxyphenyl]hexan-2-one?

3-(4-hydroxyphenyl)-1-isoquinolin-6-ylhexan-2-one;1-isoquinolin-6-yl-3-[4-tri(propan-2-yl)silyloxyphenyl]hexan-2-one has a molecular weight of 795.15 g/mol, XLogP of 13.12, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-hydroxyphenyl)-1-isoquinolin-6-ylhexan-2-one;1-isoquinolin-6-yl-3-[4-tri(propan-2-yl)silyloxyphenyl]hexan-2-one is sourced from PubChem (CID 158476291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).