2-[6-(2,7-dibromo-9-hexylfluoren-9-yl)hexyl]-6-(N-phenylanilino)benzo[de]isoquinoline-1,3-dione

C49H46Br2N2O2 — CID 102404329

About 2-[6-(2,7-dibromo-9-hexylfluoren-9-yl)hexyl]-6-(N-phenylanilino)benzo[de]isoquinoline-1,3-dione

2-[6-(2,7-dibromo-9-hexylfluoren-9-yl)hexyl]-6-(N-phenylanilino)benzo[de]isoquinoline-1,3-dione (PubChem CID 102404329) has the molecular formula C49H46Br2N2O2 and a molecular weight of 854.73 g/mol. Its IUPAC name is 2-[6-(2,7-dibromo-9-hexylfluoren-9-yl)hexyl]-6-(N-phenylanilino)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[6-(2,7-dibromo-9-hexylfluoren-9-yl)hexyl]-6-(N-phenylanilino)benzo[de]isoquinoline-1,3-dione
• PubChem CID: 102404329
• Molecular Formula: C49H46Br2N2O2
• Molecular Weight: 854.73 g/mol
• Exact Mass: 852.19
• IUPAC Name: 2-[6-(2,7-dibromo-9-hexylfluoren-9-yl)hexyl]-6-(N-phenylanilino)benzo[de]isoquinoline-1,3-dione
• SMILES: CCCCCCC1(CCCCCCN2C(=O)c3cccc4c(N(c5ccccc5)c5ccccc5)ccc(c34)C2=O)c2cc(Br)ccc2-c2ccc(Br)cc21
• InChI: InChI=1S/C49H46Br2N2O2/c1-2-3-4-13-29-49(43-32-34(50)23-25-38(43)39-26-24-35(51)33-44(39)49)30-14-5-6-15-31-52-47(54)41-22-16-21-40-45(28-27-42(46(40)41)48(52)55)53(36-17-9-7-10-18-36)37-19-11-8-12-20-37/h7-12,16-28,32-33H,2-6,13-15,29-31H2,1H3
• InChIKey: NMNDUUKQOSSDGB-UHFFFAOYSA-N
• XLogP: 14.32
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.73
LogP ≤ 5	14.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,7-dibromo-9-hexylfluoren-9-yl)hexyl]-6-(N-phenylanilino)benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[6-(2,7-dibromo-9-hexylfluoren-9-yl)hexyl]-6-(N-phenylanilino)benzo[de]isoquinoline-1,3-dione (CID 102404329) is 2-[6-(2,7-dibromo-9-hexylfluoren-9-yl)hexyl]-6-(N-phenylanilino)benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[6-(2,7-dibromo-9-hexylfluoren-9-yl)hexyl]-6-(N-phenylanilino)benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[6-(2,7-dibromo-9-hexylfluoren-9-yl)hexyl]-6-(N-phenylanilino)benzo[de]isoquinoline-1,3-dione is CCCCCCC1(CCCCCCN2C(=O)c3cccc4c(N(c5ccccc5)c5ccccc5)ccc(c34)C2=O)c2cc(Br)ccc2-c2ccc(Br)cc21.

What is the InChIKey of 2-[6-(2,7-dibromo-9-hexylfluoren-9-yl)hexyl]-6-(N-phenylanilino)benzo[de]isoquinoline-1,3-dione?

The InChIKey is NMNDUUKQOSSDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46Br2N2O2/c1-2-3-4-13-29-49(43-32-34(50)23-25-38(43)39-26-24-35(51)33-44(39)49)30-14-5-6-15-31-52-47(54)41-22-16-21-40-45(28-27-42(46(40)41)48(52)55)53(36-17-9-7-10-18-36)37-19-11-8-12-20-37/h7-12,16-28,32-33H,2-6,13-15,29-31H2,1H3.

What are the key properties of 2-[6-(2,7-dibromo-9-hexylfluoren-9-yl)hexyl]-6-(N-phenylanilino)benzo[de]isoquinoline-1,3-dione?

2-[6-(2,7-dibromo-9-hexylfluoren-9-yl)hexyl]-6-(N-phenylanilino)benzo[de]isoquinoline-1,3-dione has a molecular weight of 854.73 g/mol, XLogP of 14.32, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2,7-dibromo-9-hexylfluoren-9-yl)hexyl]-6-(N-phenylanilino)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 102404329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).