11-[4-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]phenyl]benzo[b][1]benzazepine

C40H30N2 — CID 100915206

About 11-[4-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]phenyl]benzo[b][1]benzazepine

11-[4-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]phenyl]benzo[b][1]benzazepine (PubChem CID 100915206) has the molecular formula C40H30N2 and a molecular weight of 538.69 g/mol. Its IUPAC name is 11-[4-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]phenyl]benzo[b][1]benzazepine.

Molecular Properties

• Compound Name: 11-[4-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]phenyl]benzo[b][1]benzazepine
• PubChem CID: 100915206
• Molecular Formula: C40H30N2
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.24
• IUPAC Name: 11-[4-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]phenyl]benzo[b][1]benzazepine
• SMILES: C1=Cc2ccccc2N(c2ccc(-c3ccc(N4c5ccccc5CCc5ccccc54)cc3)cc2)c2ccccc21
• InChI: InChI=1S/C40H30N2/c1-5-13-37-31(9-1)17-18-32-10-2-6-14-38(32)41(37)35-25-21-29(22-26-35)30-23-27-36(28-24-30)42-39-15-7-3-11-33(39)19-20-34-12-4-8-16-40(34)42/h1-18,21-28H,19-20H2
• InChIKey: QGKGNWWHEHCCRV-UHFFFAOYSA-N
• XLogP: 10.88
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	10.88
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-[4-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]phenyl]benzo[b][1]benzazepine?

The IUPAC name of 11-[4-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]phenyl]benzo[b][1]benzazepine (CID 100915206) is 11-[4-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]phenyl]benzo[b][1]benzazepine.

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

The canonical SMILES for 11-[4-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]phenyl]benzo[b][1]benzazepine is C1=Cc2ccccc2N(c2ccc(-c3ccc(N4c5ccccc5CCc5ccccc54)cc3)cc2)c2ccccc21.

What is the InChIKey of 11-[4-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]phenyl]benzo[b][1]benzazepine?

The InChIKey is QGKGNWWHEHCCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N2/c1-5-13-37-31(9-1)17-18-32-10-2-6-14-38(32)41(37)35-25-21-29(22-26-35)30-23-27-36(28-24-30)42-39-15-7-3-11-33(39)19-20-34-12-4-8-16-40(34)42/h1-18,21-28H,19-20H2.

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

11-[4-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]phenyl]benzo[b][1]benzazepine has a molecular weight of 538.69 g/mol, XLogP of 10.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]phenyl]benzo[b][1]benzazepine is sourced from PubChem (CID 100915206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).