6-(7-hepta-2,4,6-trien-3-yl-12-phenylbenzo[k]fluoranthen-3-yl)-2-phenylbenzo[de]isoquinoline-1,3-dione

C51H33NO2 — CID 123589149

About 6-(7-hepta-2,4,6-trien-3-yl-12-phenylbenzo[k]fluoranthen-3-yl)-2-phenylbenzo[de]isoquinoline-1,3-dione

6-(7-hepta-2,4,6-trien-3-yl-12-phenylbenzo[k]fluoranthen-3-yl)-2-phenylbenzo[de]isoquinoline-1,3-dione (PubChem CID 123589149) has the molecular formula C51H33NO2 and a molecular weight of 691.83 g/mol. Its IUPAC name is 6-(7-hepta-2,4,6-trien-3-yl-12-phenylbenzo[k]fluoranthen-3-yl)-2-phenylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 6-(7-hepta-2,4,6-trien-3-yl-12-phenylbenzo[k]fluoranthen-3-yl)-2-phenylbenzo[de]isoquinoline-1,3-dione
• PubChem CID: 123589149
• Molecular Formula: C51H33NO2
• Molecular Weight: 691.83 g/mol
• Exact Mass: 691.25
• IUPAC Name: 6-(7-hepta-2,4,6-trien-3-yl-12-phenylbenzo[k]fluoranthen-3-yl)-2-phenylbenzo[de]isoquinoline-1,3-dione
• SMILES: C=CC=CC(=CC)c1c2c(c(-c3ccccc3)c3ccccc13)-c1ccc(-c3ccc4c5c(cccc35)C(=O)N(c3ccccc3)C4=O)c3cccc-2c13
• InChI: InChI=1S/C51H33NO2/c1-3-5-16-31(4-2)44-38-21-12-13-22-39(38)45(32-17-8-6-9-18-32)49-41-29-27-34(36-23-14-25-40(46(36)41)48(44)49)35-28-30-43-47-37(35)24-15-26-42(47)50(53)52(51(43)54)33-19-10-7-11-20-33/h3-30H,1H2,2H3
• InChIKey: CKLYRFULADEJIV-UHFFFAOYSA-N
• XLogP: 13.07
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.83
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(7-hepta-2,4,6-trien-3-yl-12-phenylbenzo[k]fluoranthen-3-yl)-2-phenylbenzo[de]isoquinoline-1,3-dione?

The IUPAC name of 6-(7-hepta-2,4,6-trien-3-yl-12-phenylbenzo[k]fluoranthen-3-yl)-2-phenylbenzo[de]isoquinoline-1,3-dione (CID 123589149) is 6-(7-hepta-2,4,6-trien-3-yl-12-phenylbenzo[k]fluoranthen-3-yl)-2-phenylbenzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 6-(7-hepta-2,4,6-trien-3-yl-12-phenylbenzo[k]fluoranthen-3-yl)-2-phenylbenzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 6-(7-hepta-2,4,6-trien-3-yl-12-phenylbenzo[k]fluoranthen-3-yl)-2-phenylbenzo[de]isoquinoline-1,3-dione is C=CC=CC(=CC)c1c2c(c(-c3ccccc3)c3ccccc13)-c1ccc(-c3ccc4c5c(cccc35)C(=O)N(c3ccccc3)C4=O)c3cccc-2c13.

What is the InChIKey of 6-(7-hepta-2,4,6-trien-3-yl-12-phenylbenzo[k]fluoranthen-3-yl)-2-phenylbenzo[de]isoquinoline-1,3-dione?

The InChIKey is CKLYRFULADEJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33NO2/c1-3-5-16-31(4-2)44-38-21-12-13-22-39(38)45(32-17-8-6-9-18-32)49-41-29-27-34(36-23-14-25-40(46(36)41)48(44)49)35-28-30-43-47-37(35)24-15-26-42(47)50(53)52(51(43)54)33-19-10-7-11-20-33/h3-30H,1H2,2H3.

What are the key properties of 6-(7-hepta-2,4,6-trien-3-yl-12-phenylbenzo[k]fluoranthen-3-yl)-2-phenylbenzo[de]isoquinoline-1,3-dione?

6-(7-hepta-2,4,6-trien-3-yl-12-phenylbenzo[k]fluoranthen-3-yl)-2-phenylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 691.83 g/mol, XLogP of 13.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(7-hepta-2,4,6-trien-3-yl-12-phenylbenzo[k]fluoranthen-3-yl)-2-phenylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 123589149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).