1-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]phenyl]isoquinoline;3-isoquinolin-1-ylphenol

C51H44N4O2 — CID 175033695

About 1-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]phenyl]isoquinoline;3-isoquinolin-1-ylphenol

1-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]phenyl]isoquinoline;3-isoquinolin-1-ylphenol (PubChem CID 175033695) has the molecular formula C51H44N4O2 and a molecular weight of 744.94 g/mol. Its IUPAC name is 1-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]phenyl]isoquinoline;3-isoquinolin-1-ylphenol.

Molecular Properties

• Compound Name: 1-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]phenyl]isoquinoline;3-isoquinolin-1-ylphenol
• PubChem CID: 175033695
• Molecular Formula: C51H44N4O2
• Molecular Weight: 744.94 g/mol
• Exact Mass: 744.35
• IUPAC Name: 1-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]phenyl]isoquinoline;3-isoquinolin-1-ylphenol
• SMILES: CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1cccc(Oc2cccc(-c3nccc4ccccc34)c2)c1.Oc1cccc(-c2nccc3ccccc23)c1
• InChI: InChI=1S/C36H33N3O.C15H11NO/c1-24(2)31-16-9-17-32(25(3)4)35(31)39-21-20-38-36(39)28-12-8-14-30(23-28)40-29-13-7-11-27(22-29)34-33-15-6-5-10-26(33)18-19-37-34;17-13-6-3-5-12(10-13)15-14-7-2-1-4-11(14)8-9-16-15/h5-25H,1-4H3;1-10,17H
• InChIKey: LOLDXHMSFLLDLS-UHFFFAOYSA-N
• XLogP: 13.40
• TPSA: 73.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.94
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]phenyl]isoquinoline;3-isoquinolin-1-ylphenol?

The IUPAC name of 1-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]phenyl]isoquinoline;3-isoquinolin-1-ylphenol (CID 175033695) is 1-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]phenyl]isoquinoline;3-isoquinolin-1-ylphenol.

What is the SMILES notation for 1-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]phenyl]isoquinoline;3-isoquinolin-1-ylphenol?

The canonical SMILES for 1-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]phenyl]isoquinoline;3-isoquinolin-1-ylphenol is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1cccc(Oc2cccc(-c3nccc4ccccc34)c2)c1.Oc1cccc(-c2nccc3ccccc23)c1.

What is the InChIKey of 1-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]phenyl]isoquinoline;3-isoquinolin-1-ylphenol?

The InChIKey is LOLDXHMSFLLDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N3O.C15H11NO/c1-24(2)31-16-9-17-32(25(3)4)35(31)39-21-20-38-36(39)28-12-8-14-30(23-28)40-29-13-7-11-27(22-29)34-33-15-6-5-10-26(33)18-19-37-34;17-13-6-3-5-12(10-13)15-14-7-2-1-4-11(14)8-9-16-15/h5-25H,1-4H3;1-10,17H.

What are the key properties of 1-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]phenyl]isoquinoline;3-isoquinolin-1-ylphenol?

1-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]phenyl]isoquinoline;3-isoquinolin-1-ylphenol has a molecular weight of 744.94 g/mol, XLogP of 13.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]phenyl]isoquinoline;3-isoquinolin-1-ylphenol is sourced from PubChem (CID 175033695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).