11-[4-[10-(4-benzo[b][1]benzazepin-11-ylphenyl)-2-tert-butylanthracen-9-yl]phenyl]benzo[b][1]benzazepine

C58H44N2 — CID 121444414

About 11-[4-[10-(4-benzo[b][1]benzazepin-11-ylphenyl)-2-tert-butylanthracen-9-yl]phenyl]benzo[b][1]benzazepine

11-[4-[10-(4-benzo[b][1]benzazepin-11-ylphenyl)-2-tert-butylanthracen-9-yl]phenyl]benzo[b][1]benzazepine (PubChem CID 121444414) has the molecular formula C58H44N2 and a molecular weight of 769.00 g/mol. Its IUPAC name is 11-[4-[10-(4-benzo[b][1]benzazepin-11-ylphenyl)-2-tert-butylanthracen-9-yl]phenyl]benzo[b][1]benzazepine.

Molecular Properties

• Compound Name: 11-[4-[10-(4-benzo[b][1]benzazepin-11-ylphenyl)-2-tert-butylanthracen-9-yl]phenyl]benzo[b][1]benzazepine
• PubChem CID: 121444414
• Molecular Formula: C58H44N2
• Molecular Weight: 769.00 g/mol
• Exact Mass: 768.35
• IUPAC Name: 11-[4-[10-(4-benzo[b][1]benzazepin-11-ylphenyl)-2-tert-butylanthracen-9-yl]phenyl]benzo[b][1]benzazepine
• SMILES: CC(C)(C)c1ccc2c(-c3ccc(N4c5ccccc5C=Cc5ccccc54)cc3)c3ccccc3c(-c3ccc(N4c5ccccc5C=Cc5ccccc54)cc3)c2c1
• InChI: InChI=1S/C58H44N2/c1-58(2,3)45-32-37-50-51(38-45)57(44-30-35-47(36-31-44)60-54-22-12-6-16-41(54)26-27-42-17-7-13-23-55(42)60)49-19-9-8-18-48(49)56(50)43-28-33-46(34-29-43)59-52-20-10-4-14-39(52)24-25-40-15-5-11-21-53(40)59/h4-38H,1-3H3
• InChIKey: VBHGXOHRQRTWMW-UHFFFAOYSA-N
• XLogP: 16.53
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.00
LogP ≤ 5	16.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[4-[10-(4-benzo[b][1]benzazepin-11-ylphenyl)-2-tert-butylanthracen-9-yl]phenyl]benzo[b][1]benzazepine?

The IUPAC name of 11-[4-[10-(4-benzo[b][1]benzazepin-11-ylphenyl)-2-tert-butylanthracen-9-yl]phenyl]benzo[b][1]benzazepine (CID 121444414) is 11-[4-[10-(4-benzo[b][1]benzazepin-11-ylphenyl)-2-tert-butylanthracen-9-yl]phenyl]benzo[b][1]benzazepine.

What is the SMILES notation for 11-[4-[10-(4-benzo[b][1]benzazepin-11-ylphenyl)-2-tert-butylanthracen-9-yl]phenyl]benzo[b][1]benzazepine?

The canonical SMILES for 11-[4-[10-(4-benzo[b][1]benzazepin-11-ylphenyl)-2-tert-butylanthracen-9-yl]phenyl]benzo[b][1]benzazepine is CC(C)(C)c1ccc2c(-c3ccc(N4c5ccccc5C=Cc5ccccc54)cc3)c3ccccc3c(-c3ccc(N4c5ccccc5C=Cc5ccccc54)cc3)c2c1.

What is the InChIKey of 11-[4-[10-(4-benzo[b][1]benzazepin-11-ylphenyl)-2-tert-butylanthracen-9-yl]phenyl]benzo[b][1]benzazepine?

The InChIKey is VBHGXOHRQRTWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44N2/c1-58(2,3)45-32-37-50-51(38-45)57(44-30-35-47(36-31-44)60-54-22-12-6-16-41(54)26-27-42-17-7-13-23-55(42)60)49-19-9-8-18-48(49)56(50)43-28-33-46(34-29-43)59-52-20-10-4-14-39(52)24-25-40-15-5-11-21-53(40)59/h4-38H,1-3H3.

What are the key properties of 11-[4-[10-(4-benzo[b][1]benzazepin-11-ylphenyl)-2-tert-butylanthracen-9-yl]phenyl]benzo[b][1]benzazepine?

11-[4-[10-(4-benzo[b][1]benzazepin-11-ylphenyl)-2-tert-butylanthracen-9-yl]phenyl]benzo[b][1]benzazepine has a molecular weight of 769.00 g/mol, XLogP of 16.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-[10-(4-benzo[b][1]benzazepin-11-ylphenyl)-2-tert-butylanthracen-9-yl]phenyl]benzo[b][1]benzazepine is sourced from PubChem (CID 121444414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).