4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-isoquinolin-1-ylquinazolin-4-yl)phenyl]propan-2-yl]phenyl]-2-isoquinolin-1-ylquinazoline

C49H28F6N6 — CID 143301033

About 4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-isoquinolin-1-ylquinazolin-4-yl)phenyl]propan-2-yl]phenyl]-2-isoquinolin-1-ylquinazoline

4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-isoquinolin-1-ylquinazolin-4-yl)phenyl]propan-2-yl]phenyl]-2-isoquinolin-1-ylquinazoline (PubChem CID 143301033) has the molecular formula C49H28F6N6 and a molecular weight of 814.79 g/mol. Its IUPAC name is 4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-isoquinolin-1-ylquinazolin-4-yl)phenyl]propan-2-yl]phenyl]-2-isoquinolin-1-ylquinazoline.

Molecular Properties

• Compound Name: 4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-isoquinolin-1-ylquinazolin-4-yl)phenyl]propan-2-yl]phenyl]-2-isoquinolin-1-ylquinazoline
• PubChem CID: 143301033
• Molecular Formula: C49H28F6N6
• Molecular Weight: 814.79 g/mol
• Exact Mass: 814.23
• IUPAC Name: 4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-isoquinolin-1-ylquinazolin-4-yl)phenyl]propan-2-yl]phenyl]-2-isoquinolin-1-ylquinazoline
• SMILES: FC(F)(F)C(c1ccc(-c2nc(-c3nccc4ccccc34)nc3ccccc23)cc1)(c1ccc(-c2nc(-c3nccc4ccccc34)nc3ccccc23)cc1)C(F)(F)F
• InChI: InChI=1S/C49H28F6N6/c50-48(51,52)47(49(53,54)55,33-21-17-31(18-22-33)41-37-13-5-7-15-39(37)58-45(60-41)43-35-11-3-1-9-29(35)25-27-56-43)34-23-19-32(20-24-34)42-38-14-6-8-16-40(38)59-46(61-42)44-36-12-4-2-10-30(36)26-28-57-44/h1-28H
• InChIKey: XCJSTLQHRAWIRS-UHFFFAOYSA-N
• XLogP: 12.75
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.79
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-isoquinolin-1-ylquinazolin-4-yl)phenyl]propan-2-yl]phenyl]-2-isoquinolin-1-ylquinazoline?

The IUPAC name of 4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-isoquinolin-1-ylquinazolin-4-yl)phenyl]propan-2-yl]phenyl]-2-isoquinolin-1-ylquinazoline (CID 143301033) is 4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-isoquinolin-1-ylquinazolin-4-yl)phenyl]propan-2-yl]phenyl]-2-isoquinolin-1-ylquinazoline.

What is the SMILES notation for 4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-isoquinolin-1-ylquinazolin-4-yl)phenyl]propan-2-yl]phenyl]-2-isoquinolin-1-ylquinazoline?

The canonical SMILES for 4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-isoquinolin-1-ylquinazolin-4-yl)phenyl]propan-2-yl]phenyl]-2-isoquinolin-1-ylquinazoline is FC(F)(F)C(c1ccc(-c2nc(-c3nccc4ccccc34)nc3ccccc23)cc1)(c1ccc(-c2nc(-c3nccc4ccccc34)nc3ccccc23)cc1)C(F)(F)F.

What is the InChIKey of 4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-isoquinolin-1-ylquinazolin-4-yl)phenyl]propan-2-yl]phenyl]-2-isoquinolin-1-ylquinazoline?

The InChIKey is XCJSTLQHRAWIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28F6N6/c50-48(51,52)47(49(53,54)55,33-21-17-31(18-22-33)41-37-13-5-7-15-39(37)58-45(60-41)43-35-11-3-1-9-29(35)25-27-56-43)34-23-19-32(20-24-34)42-38-14-6-8-16-40(38)59-46(61-42)44-36-12-4-2-10-30(36)26-28-57-44/h1-28H.

What are the key properties of 4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-isoquinolin-1-ylquinazolin-4-yl)phenyl]propan-2-yl]phenyl]-2-isoquinolin-1-ylquinazoline?

4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-isoquinolin-1-ylquinazolin-4-yl)phenyl]propan-2-yl]phenyl]-2-isoquinolin-1-ylquinazoline has a molecular weight of 814.79 g/mol, XLogP of 12.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-isoquinolin-1-ylquinazolin-4-yl)phenyl]propan-2-yl]phenyl]-2-isoquinolin-1-ylquinazoline is sourced from PubChem (CID 143301033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).