11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine

C56H44N2 — CID 59220889

About 11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine

11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine (PubChem CID 59220889) has the molecular formula C56H44N2 and a molecular weight of 744.98 g/mol. Its IUPAC name is 11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine.

Molecular Properties

• Compound Name: 11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine
• PubChem CID: 59220889
• Molecular Formula: C56H44N2
• Molecular Weight: 744.98 g/mol
• Exact Mass: 744.35
• IUPAC Name: 11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine
• SMILES: Cc1ccc(-c2c3ccc(N4c5ccccc5CCc5ccccc54)cc3c(-c3ccc(C)cc3)c3ccc(N4c5ccccc5CCc5ccccc54)cc23)cc1
• InChI: InChI=1S/C56H44N2/c1-37-19-23-43(24-20-37)55-47-33-31-46(58-53-17-9-5-13-41(53)29-30-42-14-6-10-18-54(42)58)36-50(47)56(44-25-21-38(2)22-26-44)48-34-32-45(35-49(48)55)57-51-15-7-3-11-39(51)27-28-40-12-4-8-16-52(40)57/h3-26,31-36H,27-30H2,1-2H3
• InChIKey: WJZIBRKRPMWFJP-UHFFFAOYSA-N
• XLogP: 15.08
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.98
LogP ≤ 5	15.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine?

The IUPAC name of 11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine (CID 59220889) is 11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine.

What is the SMILES notation for 11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine?

The canonical SMILES for 11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine is Cc1ccc(-c2c3ccc(N4c5ccccc5CCc5ccccc54)cc3c(-c3ccc(C)cc3)c3ccc(N4c5ccccc5CCc5ccccc54)cc23)cc1.

What is the InChIKey of 11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine?

The InChIKey is WJZIBRKRPMWFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44N2/c1-37-19-23-43(24-20-37)55-47-33-31-46(58-53-17-9-5-13-41(53)29-30-42-14-6-10-18-54(42)58)36-50(47)56(44-25-21-38(2)22-26-44)48-34-32-45(35-49(48)55)57-51-15-7-3-11-39(51)27-28-40-12-4-8-16-52(40)57/h3-26,31-36H,27-30H2,1-2H3.

What are the key properties of 11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine?

11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine has a molecular weight of 744.98 g/mol, XLogP of 15.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine is sourced from PubChem (CID 59220889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).