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

C54H41N — CID 59196377

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

2-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylanthracen-9-yl]-11-methyl-5,6-dihydrobenzo[b][1]benzazepine (PubChem CID 59196377) has the molecular formula C54H41N and a molecular weight of 703.93 g/mol. Its IUPAC name is 2-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylanthracen-9-yl]-11-methyl-5,6-dihydrobenzo[b][1]benzazepine.

Molecular Properties

• Compound Name: 2-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylanthracen-9-yl]-11-methyl-5,6-dihydrobenzo[b][1]benzazepine
• PubChem CID: 59196377
• Molecular Formula: C54H41N
• Molecular Weight: 703.93 g/mol
• Exact Mass: 703.32
• IUPAC Name: 2-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylanthracen-9-yl]-11-methyl-5,6-dihydrobenzo[b][1]benzazepine
• SMILES: CN1c2ccccc2CCc2ccc(-c3c4ccccc4c(-c4ccc5c(c4)-c4ccccc4C5(C)C)c4cc(-c5ccc6ccccc6c5)ccc34)cc21
• InChI: InChI=1S/C54H41N/c1-54(2)48-18-10-9-15-42(48)46-32-40(27-29-49(46)54)53-44-17-8-7-16-43(44)52(41-25-23-36-22-21-35-13-6-11-19-50(35)55(3)51(36)33-41)45-28-26-39(31-47(45)53)38-24-20-34-12-4-5-14-37(34)30-38/h4-20,23-33H,21-22H2,1-3H3
• InChIKey: ASFKYVFWECFYBA-UHFFFAOYSA-N
• XLogP: 14.32
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.93
LogP ≤ 5	14.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylanthracen-9-yl]-11-methyl-5,6-dihydrobenzo[b][1]benzazepine (CID 59196377) is 2-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylanthracen-9-yl]-11-methyl-5,6-dihydrobenzo[b][1]benzazepine.

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

The canonical SMILES for 2-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylanthracen-9-yl]-11-methyl-5,6-dihydrobenzo[b][1]benzazepine is CN1c2ccccc2CCc2ccc(-c3c4ccccc4c(-c4ccc5c(c4)-c4ccccc4C5(C)C)c4cc(-c5ccc6ccccc6c5)ccc34)cc21.

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

The InChIKey is ASFKYVFWECFYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H41N/c1-54(2)48-18-10-9-15-42(48)46-32-40(27-29-49(46)54)53-44-17-8-7-16-43(44)52(41-25-23-36-22-21-35-13-6-11-19-50(35)55(3)51(36)33-41)45-28-26-39(31-47(45)53)38-24-20-34-12-4-5-14-37(34)30-38/h4-20,23-33H,21-22H2,1-3H3.

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

2-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylanthracen-9-yl]-11-methyl-5,6-dihydrobenzo[b][1]benzazepine has a molecular weight of 703.93 g/mol, XLogP of 14.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylanthracen-9-yl]-11-methyl-5,6-dihydrobenzo[b][1]benzazepine is sourced from PubChem (CID 59196377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).