11-[9-naphthalen-1-yl-10-phenyl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6,7,8-tetrahydrobenzo[b][1]benzazepine

C58H46N2 — CID 89111273

About 11-[9-naphthalen-1-yl-10-phenyl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6,7,8-tetrahydrobenzo[b][1]benzazepine

11-[9-naphthalen-1-yl-10-phenyl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6,7,8-tetrahydrobenzo[b][1]benzazepine (PubChem CID 89111273) has the molecular formula C58H46N2 and a molecular weight of 771.02 g/mol. Its IUPAC name is 11-[9-naphthalen-1-yl-10-phenyl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6,7,8-tetrahydrobenzo[b][1]benzazepine.

Molecular Properties

• Compound Name: 11-[9-naphthalen-1-yl-10-phenyl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6,7,8-tetrahydrobenzo[b][1]benzazepine
• PubChem CID: 89111273
• Molecular Formula: C58H46N2
• Molecular Weight: 771.02 g/mol
• Exact Mass: 770.37
• IUPAC Name: 11-[9-naphthalen-1-yl-10-phenyl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6,7,8-tetrahydrobenzo[b][1]benzazepine
• SMILES: C1=CC2=C(CC1)CCc1ccccc1N2c1ccc2c(-c3cccc4ccccc34)c3cc(N4C5=C(CCC=C5)CCc5ccccc54)ccc3c(-c3ccccc3)c2c1
• InChI: InChI=1S/C58H46N2/c1-2-20-44(21-3-1)57-49-35-33-46(60-55-27-12-7-18-42(55)31-32-43-19-8-13-28-56(43)60)38-52(49)58(48-24-14-22-39-15-4-9-23-47(39)48)50-36-34-45(37-51(50)57)59-53-25-10-5-16-40(53)29-30-41-17-6-11-26-54(41)59/h1-5,7,9-16,18,20-28,33-38H,6,8,17,19,29-32H2
• InChIKey: IIPIOWUQIOCYHG-UHFFFAOYSA-N
• XLogP: 15.86
• 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	771.02
LogP ≤ 5	15.86
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-[9-naphthalen-1-yl-10-phenyl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6,7,8-tetrahydrobenzo[b][1]benzazepine?

The IUPAC name of 11-[9-naphthalen-1-yl-10-phenyl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6,7,8-tetrahydrobenzo[b][1]benzazepine (CID 89111273) is 11-[9-naphthalen-1-yl-10-phenyl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6,7,8-tetrahydrobenzo[b][1]benzazepine.

What is the SMILES notation for 11-[9-naphthalen-1-yl-10-phenyl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6,7,8-tetrahydrobenzo[b][1]benzazepine?

The canonical SMILES for 11-[9-naphthalen-1-yl-10-phenyl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6,7,8-tetrahydrobenzo[b][1]benzazepine is C1=CC2=C(CC1)CCc1ccccc1N2c1ccc2c(-c3cccc4ccccc34)c3cc(N4C5=C(CCC=C5)CCc5ccccc54)ccc3c(-c3ccccc3)c2c1.

What is the InChIKey of 11-[9-naphthalen-1-yl-10-phenyl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6,7,8-tetrahydrobenzo[b][1]benzazepine?

The InChIKey is IIPIOWUQIOCYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H46N2/c1-2-20-44(21-3-1)57-49-35-33-46(60-55-27-12-7-18-42(55)31-32-43-19-8-13-28-56(43)60)38-52(49)58(48-24-14-22-39-15-4-9-23-47(39)48)50-36-34-45(37-51(50)57)59-53-25-10-5-16-40(53)29-30-41-17-6-11-26-54(41)59/h1-5,7,9-16,18,20-28,33-38H,6,8,17,19,29-32H2.

What are the key properties of 11-[9-naphthalen-1-yl-10-phenyl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6,7,8-tetrahydrobenzo[b][1]benzazepine?

11-[9-naphthalen-1-yl-10-phenyl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6,7,8-tetrahydrobenzo[b][1]benzazepine has a molecular weight of 771.02 g/mol, XLogP of 15.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[9-naphthalen-1-yl-10-phenyl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6,7,8-tetrahydrobenzo[b][1]benzazepine is sourced from PubChem (CID 89111273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).