11-[9-(4-naphthalen-2-ylphenyl)-10-phenyl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine

C64H48N2 — CID 89111113

About 11-[9-(4-naphthalen-2-ylphenyl)-10-phenyl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine

11-[9-(4-naphthalen-2-ylphenyl)-10-phenyl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine (PubChem CID 89111113) has the molecular formula C64H48N2 and a molecular weight of 845.10 g/mol. Its IUPAC name is 11-[9-(4-naphthalen-2-ylphenyl)-10-phenyl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine.

Molecular Properties

• Compound Name: 11-[9-(4-naphthalen-2-ylphenyl)-10-phenyl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine
• PubChem CID: 89111113
• Molecular Formula: C64H48N2
• Molecular Weight: 845.10 g/mol
• Exact Mass: 844.38
• IUPAC Name: 11-[9-(4-naphthalen-2-ylphenyl)-10-phenyl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine
• SMILES: C1=CC2=C(CC1)CCc1ccccc1N2c1ccc2c(-c3ccc(-c4ccc5ccccc5c4)cc3)c3cc(N4c5ccccc5CCc5ccccc54)ccc3c(-c3ccccc3)c2c1
• InChI: InChI=1S/C64H48N2/c1-2-19-49(20-3-1)63-55-38-36-54(66-61-24-12-8-17-47(61)31-32-48-18-9-13-25-62(48)66)42-58(55)64(50-33-26-44(27-34-50)52-35-28-43-14-4-5-21-51(43)40-52)56-39-37-53(41-57(56)63)65-59-22-10-6-15-45(59)29-30-46-16-7-11-23-60(46)65/h1-6,8-15,17-28,33-42H,7,16,29-32H2
• InChIKey: VCHKLUOZSMATGU-UHFFFAOYSA-N
• XLogP: 17.40
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.10
LogP ≤ 5	17.40
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-(4-naphthalen-2-ylphenyl)-10-phenyl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine?

The IUPAC name of 11-[9-(4-naphthalen-2-ylphenyl)-10-phenyl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine (CID 89111113) is 11-[9-(4-naphthalen-2-ylphenyl)-10-phenyl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine.

What is the SMILES notation for 11-[9-(4-naphthalen-2-ylphenyl)-10-phenyl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine?

The canonical SMILES for 11-[9-(4-naphthalen-2-ylphenyl)-10-phenyl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine is C1=CC2=C(CC1)CCc1ccccc1N2c1ccc2c(-c3ccc(-c4ccc5ccccc5c4)cc3)c3cc(N4c5ccccc5CCc5ccccc54)ccc3c(-c3ccccc3)c2c1.

What is the InChIKey of 11-[9-(4-naphthalen-2-ylphenyl)-10-phenyl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine?

The InChIKey is VCHKLUOZSMATGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H48N2/c1-2-19-49(20-3-1)63-55-38-36-54(66-61-24-12-8-17-47(61)31-32-48-18-9-13-25-62(48)66)42-58(55)64(50-33-26-44(27-34-50)52-35-28-43-14-4-5-21-51(43)40-52)56-39-37-53(41-57(56)63)65-59-22-10-6-15-45(59)29-30-46-16-7-11-23-60(46)65/h1-6,8-15,17-28,33-42H,7,16,29-32H2.

What are the key properties of 11-[9-(4-naphthalen-2-ylphenyl)-10-phenyl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine?

11-[9-(4-naphthalen-2-ylphenyl)-10-phenyl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine has a molecular weight of 845.10 g/mol, XLogP of 17.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[9-(4-naphthalen-2-ylphenyl)-10-phenyl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine is sourced from PubChem (CID 89111113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).