2-bromo-1-(4-bromophenyl)ethanone;bis(2-(4-bromophenyl)imidazo[2,1-a]isoquinoline);ethanol;isoquinolin-1-amine;pyren-1-ylboronic acid;2-(4-pyren-1-ylphenyl)imidazo[2,1-a]isoquinoline

C102H73BBr4N8O4 — CID 158046551

About 2-bromo-1-(4-bromophenyl)ethanone;bis(2-(4-bromophenyl)imidazo[2,1-a]isoquinoline);ethanol;isoquinolin-1-amine;pyren-1-ylboronic acid;2-(4-pyren-1-ylphenyl)imidazo[2,1-a]isoquinoline

2-bromo-1-(4-bromophenyl)ethanone;bis(2-(4-bromophenyl)imidazo[2,1-a]isoquinoline);ethanol;isoquinolin-1-amine;pyren-1-ylboronic acid;2-(4-pyren-1-ylphenyl)imidazo[2,1-a]isoquinoline (PubChem CID 158046551) has the molecular formula C102H73BBr4N8O4 and a molecular weight of 1805.19 g/mol. Its IUPAC name is 2-bromo-1-(4-bromophenyl)ethanone;bis(2-(4-bromophenyl)imidazo[2,1-a]isoquinoline);ethanol;isoquinolin-1-amine;pyren-1-ylboronic acid;2-(4-pyren-1-ylphenyl)imidazo[2,1-a]isoquinoline.

Molecular Properties

• Compound Name: 2-bromo-1-(4-bromophenyl)ethanone;bis(2-(4-bromophenyl)imidazo[2,1-a]isoquinoline);ethanol;isoquinolin-1-amine;pyren-1-ylboronic acid;2-(4-pyren-1-ylphenyl)imidazo[2,1-a]isoquinoline
• PubChem CID: 158046551
• Molecular Formula: C102H73BBr4N8O4
• Molecular Weight: 1805.19 g/mol
• Exact Mass: 1800.26
• IUPAC Name: 2-bromo-1-(4-bromophenyl)ethanone;bis(2-(4-bromophenyl)imidazo[2,1-a]isoquinoline);ethanol;isoquinolin-1-amine;pyren-1-ylboronic acid;2-(4-pyren-1-ylphenyl)imidazo[2,1-a]isoquinoline
• SMILES: Brc1ccc(-c2cn3ccc4ccccc4c3n2)cc1.Brc1ccc(-c2cn3ccc4ccccc4c3n2)cc1.CCO.Nc1nccc2ccccc12.O=C(CBr)c1ccc(Br)cc1.OB(O)c1ccc2ccc3cccc4ccc1c2c34.c1ccc2c(c1)ccn1cc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)nc21
• InChI: InChI=1S/C33H20N2.2C17H11BrN2.C16H11BO2.C9H8N2.C8H6Br2O.C2H6O/c1-2-7-28-21(4-1)18-19-35-20-30(34-33(28)35)23-10-8-22(9-11-23)27-16-14-26-13-12-24-5-3-6-25-15-17-29(27)32(26)31(24)25;2*18-14-7-5-13(6-8-14)16-11-20-10-9-12-3-1-2-4-15(12)17(20)19-16;18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;10-9-8-4-2-1-3-7(8)5-6-11-9;9-5-8(11)6-1-3-7(10)4-2-6;1-2-3/h1-20H;2*1-11H;1-9,18-19H;1-6H,(H2,10,11);1-4H,5H2;3H,2H2,1H3
• InChIKey: FIZFHSYKYZYEPD-UHFFFAOYSA-N
• XLogP: 25.66
• TPSA: 168.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1805.19
LogP ≤ 5	25.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-bromophenyl)ethanone;bis(2-(4-bromophenyl)imidazo[2,1-a]isoquinoline);ethanol;isoquinolin-1-amine;pyren-1-ylboronic acid;2-(4-pyren-1-ylphenyl)imidazo[2,1-a]isoquinoline?

The IUPAC name of 2-bromo-1-(4-bromophenyl)ethanone;bis(2-(4-bromophenyl)imidazo[2,1-a]isoquinoline);ethanol;isoquinolin-1-amine;pyren-1-ylboronic acid;2-(4-pyren-1-ylphenyl)imidazo[2,1-a]isoquinoline (CID 158046551) is 2-bromo-1-(4-bromophenyl)ethanone;bis(2-(4-bromophenyl)imidazo[2,1-a]isoquinoline);ethanol;isoquinolin-1-amine;pyren-1-ylboronic acid;2-(4-pyren-1-ylphenyl)imidazo[2,1-a]isoquinoline.

What is the SMILES notation for 2-bromo-1-(4-bromophenyl)ethanone;bis(2-(4-bromophenyl)imidazo[2,1-a]isoquinoline);ethanol;isoquinolin-1-amine;pyren-1-ylboronic acid;2-(4-pyren-1-ylphenyl)imidazo[2,1-a]isoquinoline?

The canonical SMILES for 2-bromo-1-(4-bromophenyl)ethanone;bis(2-(4-bromophenyl)imidazo[2,1-a]isoquinoline);ethanol;isoquinolin-1-amine;pyren-1-ylboronic acid;2-(4-pyren-1-ylphenyl)imidazo[2,1-a]isoquinoline is Brc1ccc(-c2cn3ccc4ccccc4c3n2)cc1.Brc1ccc(-c2cn3ccc4ccccc4c3n2)cc1.CCO.Nc1nccc2ccccc12.O=C(CBr)c1ccc(Br)cc1.OB(O)c1ccc2ccc3cccc4ccc1c2c34.c1ccc2c(c1)ccn1cc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)nc21.

What is the InChIKey of 2-bromo-1-(4-bromophenyl)ethanone;bis(2-(4-bromophenyl)imidazo[2,1-a]isoquinoline);ethanol;isoquinolin-1-amine;pyren-1-ylboronic acid;2-(4-pyren-1-ylphenyl)imidazo[2,1-a]isoquinoline?

The InChIKey is FIZFHSYKYZYEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N2.2C17H11BrN2.C16H11BO2.C9H8N2.C8H6Br2O.C2H6O/c1-2-7-28-21(4-1)18-19-35-20-30(34-33(28)35)23-10-8-22(9-11-23)27-16-14-26-13-12-24-5-3-6-25-15-17-29(27)32(26)31(24)25;2*18-14-7-5-13(6-8-14)16-11-20-10-9-12-3-1-2-4-15(12)17(20)19-16;18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;10-9-8-4-2-1-3-7(8)5-6-11-9;9-5-8(11)6-1-3-7(10)4-2-6;1-2-3/h1-20H;2*1-11H;1-9,18-19H;1-6H,(H2,10,11);1-4H,5H2;3H,2H2,1H3.

What are the key properties of 2-bromo-1-(4-bromophenyl)ethanone;bis(2-(4-bromophenyl)imidazo[2,1-a]isoquinoline);ethanol;isoquinolin-1-amine;pyren-1-ylboronic acid;2-(4-pyren-1-ylphenyl)imidazo[2,1-a]isoquinoline?

2-bromo-1-(4-bromophenyl)ethanone;bis(2-(4-bromophenyl)imidazo[2,1-a]isoquinoline);ethanol;isoquinolin-1-amine;pyren-1-ylboronic acid;2-(4-pyren-1-ylphenyl)imidazo[2,1-a]isoquinoline has a molecular weight of 1805.19 g/mol, XLogP of 25.66, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-(4-bromophenyl)ethanone;bis(2-(4-bromophenyl)imidazo[2,1-a]isoquinoline);ethanol;isoquinolin-1-amine;pyren-1-ylboronic acid;2-(4-pyren-1-ylphenyl)imidazo[2,1-a]isoquinoline is sourced from PubChem (CID 158046551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).