11-[7-[(E)-2-[7-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenanthren-2-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]benzo[b][1]benzazepine

C59H46N2 — CID 89071886

About 11-[7-[(E)-2-[7-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenanthren-2-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]benzo[b][1]benzazepine

11-[7-[(E)-2-[7-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenanthren-2-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]benzo[b][1]benzazepine (PubChem CID 89071886) has the molecular formula C59H46N2 and a molecular weight of 783.03 g/mol. Its IUPAC name is 11-[7-[(E)-2-[7-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenanthren-2-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]benzo[b][1]benzazepine.

Molecular Properties

• Compound Name: 11-[7-[(E)-2-[7-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenanthren-2-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]benzo[b][1]benzazepine
• PubChem CID: 89071886
• Molecular Formula: C59H46N2
• Molecular Weight: 783.03 g/mol
• Exact Mass: 782.37
• IUPAC Name: 11-[7-[(E)-2-[7-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenanthren-2-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]benzo[b][1]benzazepine
• SMILES: CC1(C)c2cc(/C=C/c3ccc4c(ccc5cc(N6c7ccccc7CCc7ccccc76)ccc54)c3)ccc2C2C=CC(N3c4ccccc4C=Cc4ccccc43)=CC21
• InChI: InChI=1S/C59H46N2/c1-59(2)53-36-40(22-32-51(53)52-34-30-48(38-54(52)59)61-57-17-9-5-13-43(57)25-26-44-14-6-10-18-58(44)61)20-19-39-21-31-49-45(35-39)27-28-46-37-47(29-33-50(46)49)60-55-15-7-3-11-41(55)23-24-42-12-4-8-16-56(42)60/h3-22,25-38,52,54H,23-24H2,1-2H3/b20-19+
• InChIKey: YDQFONYAJFSUEX-FMQUCBEESA-N
• XLogP: 15.50
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.03
LogP ≤ 5	15.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[7-[(E)-2-[7-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenanthren-2-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]benzo[b][1]benzazepine?

The IUPAC name of 11-[7-[(E)-2-[7-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenanthren-2-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]benzo[b][1]benzazepine (CID 89071886) is 11-[7-[(E)-2-[7-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenanthren-2-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]benzo[b][1]benzazepine.

What is the SMILES notation for 11-[7-[(E)-2-[7-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenanthren-2-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]benzo[b][1]benzazepine?

The canonical SMILES for 11-[7-[(E)-2-[7-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenanthren-2-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]benzo[b][1]benzazepine is CC1(C)c2cc(/C=C/c3ccc4c(ccc5cc(N6c7ccccc7CCc7ccccc76)ccc54)c3)ccc2C2C=CC(N3c4ccccc4C=Cc4ccccc43)=CC21.

What is the InChIKey of 11-[7-[(E)-2-[7-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenanthren-2-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]benzo[b][1]benzazepine?

The InChIKey is YDQFONYAJFSUEX-FMQUCBEESA-N. The full InChI is InChI=1S/C59H46N2/c1-59(2)53-36-40(22-32-51(53)52-34-30-48(38-54(52)59)61-57-17-9-5-13-43(57)25-26-44-14-6-10-18-58(44)61)20-19-39-21-31-49-45(35-39)27-28-46-37-47(29-33-50(46)49)60-55-15-7-3-11-41(55)23-24-42-12-4-8-16-56(42)60/h3-22,25-38,52,54H,23-24H2,1-2H3/b20-19+.

What are the key properties of 11-[7-[(E)-2-[7-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenanthren-2-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]benzo[b][1]benzazepine?

11-[7-[(E)-2-[7-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenanthren-2-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]benzo[b][1]benzazepine has a molecular weight of 783.03 g/mol, XLogP of 15.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[7-[(E)-2-[7-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenanthren-2-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]benzo[b][1]benzazepine is sourced from PubChem (CID 89071886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).