11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine

C73H54N2 — CID 59219558

About 11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine

11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine (PubChem CID 59219558) has the molecular formula C73H54N2 and a molecular weight of 959.25 g/mol. Its IUPAC name is 11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine.

Molecular Properties

• Compound Name: 11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine
• PubChem CID: 59219558
• Molecular Formula: C73H54N2
• Molecular Weight: 959.25 g/mol
• Exact Mass: 958.43
• IUPAC Name: 11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4c5ccc(N6c7ccccc7CCc7ccccc76)cc5c(-c5ccc6ccccc6c5)c5ccc(N6c7ccccc7CCc7ccccc76)cc45)c3)cc21
• InChI: InChI=1S/C73H54N2/c1-73(2)65-25-10-9-24-59(65)60-39-36-54(44-66(60)73)53-22-15-23-55(43-53)71-61-40-37-58(75-69-28-13-7-19-50(69)33-34-51-20-8-14-29-70(51)75)46-64(61)72(56-35-30-47-16-3-4-21-52(47)42-56)62-41-38-57(45-63(62)71)74-67-26-11-5-17-48(67)31-32-49-18-6-12-27-68(49)74/h3-30,35-46H,31-34H2,1-2H3
• InChIKey: PJINZQOWQWDVNI-UHFFFAOYSA-N
• XLogP: 19.59
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.25
LogP ≤ 5	19.59
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-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine?

The IUPAC name of 11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine (CID 59219558) is 11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine.

What is the SMILES notation for 11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine?

The canonical SMILES for 11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine is CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4c5ccc(N6c7ccccc7CCc7ccccc76)cc5c(-c5ccc6ccccc6c5)c5ccc(N6c7ccccc7CCc7ccccc76)cc45)c3)cc21.

What is the InChIKey of 11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine?

The InChIKey is PJINZQOWQWDVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H54N2/c1-73(2)65-25-10-9-24-59(65)60-39-36-54(44-66(60)73)53-22-15-23-55(43-53)71-61-40-37-58(75-69-28-13-7-19-50(69)33-34-51-20-8-14-29-70(51)75)46-64(61)72(56-35-30-47-16-3-4-21-52(47)42-56)62-41-38-57(45-63(62)71)74-67-26-11-5-17-48(67)31-32-49-18-6-12-27-68(49)74/h3-30,35-46H,31-34H2,1-2H3.

What are the key properties of 11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine?

11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine has a molecular weight of 959.25 g/mol, XLogP of 19.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine is sourced from PubChem (CID 59219558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).