11-[3,5-bis(benzo[b][1]benzazepin-11-yl)-2,4-difluoro-6-(trifluoromethyl)phenyl]benzo[b][1]benzazepine

C49H30F5N3 — CID 134169911

About 11-[3,5-bis(benzo[b][1]benzazepin-11-yl)-2,4-difluoro-6-(trifluoromethyl)phenyl]benzo[b][1]benzazepine

11-[3,5-bis(benzo[b][1]benzazepin-11-yl)-2,4-difluoro-6-(trifluoromethyl)phenyl]benzo[b][1]benzazepine (PubChem CID 134169911) has the molecular formula C49H30F5N3 and a molecular weight of 755.79 g/mol. Its IUPAC name is 11-[3,5-bis(benzo[b][1]benzazepin-11-yl)-2,4-difluoro-6-(trifluoromethyl)phenyl]benzo[b][1]benzazepine.

Molecular Properties

• Compound Name: 11-[3,5-bis(benzo[b][1]benzazepin-11-yl)-2,4-difluoro-6-(trifluoromethyl)phenyl]benzo[b][1]benzazepine
• PubChem CID: 134169911
• Molecular Formula: C49H30F5N3
• Molecular Weight: 755.79 g/mol
• Exact Mass: 755.24
• IUPAC Name: 11-[3,5-bis(benzo[b][1]benzazepin-11-yl)-2,4-difluoro-6-(trifluoromethyl)phenyl]benzo[b][1]benzazepine
• SMILES: Fc1c(N2c3ccccc3C=Cc3ccccc32)c(F)c(N2c3ccccc3C=Cc3ccccc32)c(C(F)(F)F)c1N1c2ccccc2C=Cc2ccccc21
• InChI: InChI=1S/C49H30F5N3/c50-44-46(55-37-19-7-1-13-31(37)25-26-32-14-2-8-20-38(32)55)43(49(52,53)54)47(56-39-21-9-3-15-33(39)27-28-34-16-4-10-22-40(34)56)45(51)48(44)57-41-23-11-5-17-35(41)29-30-36-18-6-12-24-42(36)57/h1-30H
• InChIKey: HWIYUNJJAYLOPO-UHFFFAOYSA-N
• XLogP: 14.84
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.79
LogP ≤ 5	14.84
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-[3,5-bis(benzo[b][1]benzazepin-11-yl)-2,4-difluoro-6-(trifluoromethyl)phenyl]benzo[b][1]benzazepine?

The IUPAC name of 11-[3,5-bis(benzo[b][1]benzazepin-11-yl)-2,4-difluoro-6-(trifluoromethyl)phenyl]benzo[b][1]benzazepine (CID 134169911) is 11-[3,5-bis(benzo[b][1]benzazepin-11-yl)-2,4-difluoro-6-(trifluoromethyl)phenyl]benzo[b][1]benzazepine.

What is the SMILES notation for 11-[3,5-bis(benzo[b][1]benzazepin-11-yl)-2,4-difluoro-6-(trifluoromethyl)phenyl]benzo[b][1]benzazepine?

The canonical SMILES for 11-[3,5-bis(benzo[b][1]benzazepin-11-yl)-2,4-difluoro-6-(trifluoromethyl)phenyl]benzo[b][1]benzazepine is Fc1c(N2c3ccccc3C=Cc3ccccc32)c(F)c(N2c3ccccc3C=Cc3ccccc32)c(C(F)(F)F)c1N1c2ccccc2C=Cc2ccccc21.

What is the InChIKey of 11-[3,5-bis(benzo[b][1]benzazepin-11-yl)-2,4-difluoro-6-(trifluoromethyl)phenyl]benzo[b][1]benzazepine?

The InChIKey is HWIYUNJJAYLOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30F5N3/c50-44-46(55-37-19-7-1-13-31(37)25-26-32-14-2-8-20-38(32)55)43(49(52,53)54)47(56-39-21-9-3-15-33(39)27-28-34-16-4-10-22-40(34)56)45(51)48(44)57-41-23-11-5-17-35(41)29-30-36-18-6-12-24-42(36)57/h1-30H.

What are the key properties of 11-[3,5-bis(benzo[b][1]benzazepin-11-yl)-2,4-difluoro-6-(trifluoromethyl)phenyl]benzo[b][1]benzazepine?

11-[3,5-bis(benzo[b][1]benzazepin-11-yl)-2,4-difluoro-6-(trifluoromethyl)phenyl]benzo[b][1]benzazepine has a molecular weight of 755.79 g/mol, XLogP of 14.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3,5-bis(benzo[b][1]benzazepin-11-yl)-2,4-difluoro-6-(trifluoromethyl)phenyl]benzo[b][1]benzazepine is sourced from PubChem (CID 134169911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).