11-[7-[(E)-2-[5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine

C55H42N2 — CID 143984325

About 11-[7-[(E)-2-[5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine

11-[7-[(E)-2-[5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine (PubChem CID 143984325) has the molecular formula C55H42N2 and a molecular weight of 730.96 g/mol. Its IUPAC name is 11-[7-[(E)-2-[5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine.

Molecular Properties

• Compound Name: 11-[7-[(E)-2-[5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine
• PubChem CID: 143984325
• Molecular Formula: C55H42N2
• Molecular Weight: 730.96 g/mol
• Exact Mass: 730.33
• IUPAC Name: 11-[7-[(E)-2-[5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine
• SMILES: CC1(C)c2cc(/C=C/c3cccc4c(N5c6ccccc6CCc6ccccc65)cccc34)ccc2-c2ccc(N3c4ccccc4C=Cc4ccccc43)cc21
• InChI: InChI=1S/C55H42N2/c1-55(2)48-35-37(26-33-45(48)46-34-32-43(36-49(46)55)56-50-20-7-3-13-39(50)28-29-40-14-4-8-21-51(40)56)25-27-38-17-11-19-47-44(38)18-12-24-54(47)57-52-22-9-5-15-41(52)30-31-42-16-6-10-23-53(42)57/h3-29,32-36H,30-31H2,1-2H3/b27-25+
• InChIKey: YPMIYLHDRHVCEM-IMVLJIQESA-N
• XLogP: 14.84
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.96
LogP ≤ 5	14.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[7-[(E)-2-[5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine?

The IUPAC name of 11-[7-[(E)-2-[5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine (CID 143984325) is 11-[7-[(E)-2-[5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine.

What is the SMILES notation for 11-[7-[(E)-2-[5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine?

The canonical SMILES for 11-[7-[(E)-2-[5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine is CC1(C)c2cc(/C=C/c3cccc4c(N5c6ccccc6CCc6ccccc65)cccc34)ccc2-c2ccc(N3c4ccccc4C=Cc4ccccc43)cc21.

What is the InChIKey of 11-[7-[(E)-2-[5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine?

The InChIKey is YPMIYLHDRHVCEM-IMVLJIQESA-N. The full InChI is InChI=1S/C55H42N2/c1-55(2)48-35-37(26-33-45(48)46-34-32-43(36-49(46)55)56-50-20-7-3-13-39(50)28-29-40-14-4-8-21-51(40)56)25-27-38-17-11-19-47-44(38)18-12-24-54(47)57-52-22-9-5-15-41(52)30-31-42-16-6-10-23-53(42)57/h3-29,32-36H,30-31H2,1-2H3/b27-25+.

What are the key properties of 11-[7-[(E)-2-[5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine?

11-[7-[(E)-2-[5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine has a molecular weight of 730.96 g/mol, XLogP of 14.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[7-[(E)-2-[5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine is sourced from PubChem (CID 143984325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).