11-[5-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)benzo[c]phenanthren-8-yl]-5,6,9,10-tetrahydrobenzo[b][1]benzazepine

C46H38N2 — CID 89086052

About 11-[5-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)benzo[c]phenanthren-8-yl]-5,6,9,10-tetrahydrobenzo[b][1]benzazepine

11-[5-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)benzo[c]phenanthren-8-yl]-5,6,9,10-tetrahydrobenzo[b][1]benzazepine (PubChem CID 89086052) has the molecular formula C46H38N2 and a molecular weight of 618.82 g/mol. Its IUPAC name is 11-[5-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)benzo[c]phenanthren-8-yl]-5,6,9,10-tetrahydrobenzo[b][1]benzazepine.

Molecular Properties

• Compound Name: 11-[5-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)benzo[c]phenanthren-8-yl]-5,6,9,10-tetrahydrobenzo[b][1]benzazepine
• PubChem CID: 89086052
• Molecular Formula: C46H38N2
• Molecular Weight: 618.82 g/mol
• Exact Mass: 618.30
• IUPAC Name: 11-[5-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)benzo[c]phenanthren-8-yl]-5,6,9,10-tetrahydrobenzo[b][1]benzazepine
• SMILES: C1=CC2=C(CC1)CCc1ccccc1N2c1cc2cc(N3C4=C(C=CCC4)CCc4ccccc43)c3ccccc3c2c2ccccc12
• InChI: InChI=1S/C46H38N2/c1-9-21-40-31(13-1)25-26-32-14-2-10-22-41(32)47(40)44-29-35-30-45(37-18-6-8-20-39(37)46(35)38-19-7-5-17-36(38)44)48-42-23-11-3-15-33(42)27-28-34-16-4-12-24-43(34)48/h1-3,5-9,11-15,17-21,23-24,29-30H,4,10,16,22,25-28H2
• InChIKey: GOJBOKYQOAQCEK-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.82
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[5-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)benzo[c]phenanthren-8-yl]-5,6,9,10-tetrahydrobenzo[b][1]benzazepine?

The IUPAC name of 11-[5-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)benzo[c]phenanthren-8-yl]-5,6,9,10-tetrahydrobenzo[b][1]benzazepine (CID 89086052) is 11-[5-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)benzo[c]phenanthren-8-yl]-5,6,9,10-tetrahydrobenzo[b][1]benzazepine.

What is the SMILES notation for 11-[5-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)benzo[c]phenanthren-8-yl]-5,6,9,10-tetrahydrobenzo[b][1]benzazepine?

The canonical SMILES for 11-[5-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)benzo[c]phenanthren-8-yl]-5,6,9,10-tetrahydrobenzo[b][1]benzazepine is C1=CC2=C(CC1)CCc1ccccc1N2c1cc2cc(N3C4=C(C=CCC4)CCc4ccccc43)c3ccccc3c2c2ccccc12.

What is the InChIKey of 11-[5-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)benzo[c]phenanthren-8-yl]-5,6,9,10-tetrahydrobenzo[b][1]benzazepine?

The InChIKey is GOJBOKYQOAQCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N2/c1-9-21-40-31(13-1)25-26-32-14-2-10-22-41(32)47(40)44-29-35-30-45(37-18-6-8-20-39(37)46(35)38-19-7-5-17-36(38)44)48-42-23-11-3-15-33(42)27-28-34-16-4-12-24-43(34)48/h1-3,5-9,11-15,17-21,23-24,29-30H,4,10,16,22,25-28H2.

What are the key properties of 11-[5-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)benzo[c]phenanthren-8-yl]-5,6,9,10-tetrahydrobenzo[b][1]benzazepine?

11-[5-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)benzo[c]phenanthren-8-yl]-5,6,9,10-tetrahydrobenzo[b][1]benzazepine has a molecular weight of 618.82 g/mol, XLogP of 12.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[5-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)benzo[c]phenanthren-8-yl]-5,6,9,10-tetrahydrobenzo[b][1]benzazepine is sourced from PubChem (CID 89086052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).