11-[6-[(E)-2-[9,9-dimethyl-7-(10-phenylphenazin-5-yl)fluoren-2-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine

C59H43N3 — CID 89071177

About 11-[6-[(E)-2-[9,9-dimethyl-7-(10-phenylphenazin-5-yl)fluoren-2-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine

11-[6-[(E)-2-[9,9-dimethyl-7-(10-phenylphenazin-5-yl)fluoren-2-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine (PubChem CID 89071177) has the molecular formula C59H43N3 and a molecular weight of 794.01 g/mol. Its IUPAC name is 11-[6-[(E)-2-[9,9-dimethyl-7-(10-phenylphenazin-5-yl)fluoren-2-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine.

Molecular Properties

• Compound Name: 11-[6-[(E)-2-[9,9-dimethyl-7-(10-phenylphenazin-5-yl)fluoren-2-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine
• PubChem CID: 89071177
• Molecular Formula: C59H43N3
• Molecular Weight: 794.01 g/mol
• Exact Mass: 793.35
• IUPAC Name: 11-[6-[(E)-2-[9,9-dimethyl-7-(10-phenylphenazin-5-yl)fluoren-2-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine
• SMILES: CC1(C)c2cc(/C=C/c3ccc4cc(N5c6ccccc6C=Cc6ccccc65)ccc4c3)ccc2-c2ccc(N3c4ccccc4N(c4ccccc4)c4ccccc43)cc21
• InChI: InChI=1S/C59H43N3/c1-59(2)51-37-41(25-24-40-26-28-45-38-47(32-31-44(45)36-40)61-53-18-8-6-14-42(53)29-30-43-15-7-9-19-54(43)61)27-34-49(51)50-35-33-48(39-52(50)59)62-57-22-12-10-20-55(57)60(46-16-4-3-5-17-46)56-21-11-13-23-58(56)62/h3-39H,1-2H3/b25-24+
• InChIKey: FRTLYVNRTNBPKO-OCOZRVBESA-N
• XLogP: 16.52
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.01
LogP ≤ 5	16.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[6-[(E)-2-[9,9-dimethyl-7-(10-phenylphenazin-5-yl)fluoren-2-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine?

The IUPAC name of 11-[6-[(E)-2-[9,9-dimethyl-7-(10-phenylphenazin-5-yl)fluoren-2-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine (CID 89071177) is 11-[6-[(E)-2-[9,9-dimethyl-7-(10-phenylphenazin-5-yl)fluoren-2-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine.

What is the SMILES notation for 11-[6-[(E)-2-[9,9-dimethyl-7-(10-phenylphenazin-5-yl)fluoren-2-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine?

The canonical SMILES for 11-[6-[(E)-2-[9,9-dimethyl-7-(10-phenylphenazin-5-yl)fluoren-2-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine is CC1(C)c2cc(/C=C/c3ccc4cc(N5c6ccccc6C=Cc6ccccc65)ccc4c3)ccc2-c2ccc(N3c4ccccc4N(c4ccccc4)c4ccccc43)cc21.

What is the InChIKey of 11-[6-[(E)-2-[9,9-dimethyl-7-(10-phenylphenazin-5-yl)fluoren-2-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine?

The InChIKey is FRTLYVNRTNBPKO-OCOZRVBESA-N. The full InChI is InChI=1S/C59H43N3/c1-59(2)51-37-41(25-24-40-26-28-45-38-47(32-31-44(45)36-40)61-53-18-8-6-14-42(53)29-30-43-15-7-9-19-54(43)61)27-34-49(51)50-35-33-48(39-52(50)59)62-57-22-12-10-20-55(57)60(46-16-4-3-5-17-46)56-21-11-13-23-58(56)62/h3-39H,1-2H3/b25-24+.

What are the key properties of 11-[6-[(E)-2-[9,9-dimethyl-7-(10-phenylphenazin-5-yl)fluoren-2-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine?

11-[6-[(E)-2-[9,9-dimethyl-7-(10-phenylphenazin-5-yl)fluoren-2-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine has a molecular weight of 794.01 g/mol, XLogP of 16.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[6-[(E)-2-[9,9-dimethyl-7-(10-phenylphenazin-5-yl)fluoren-2-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine is sourced from PubChem (CID 89071177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).