11-[7-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]triphenylen-2-yl]benzo[b][1]benzazepine

C58H44N2 — CID 90906407

About 11-[7-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]triphenylen-2-yl]benzo[b][1]benzazepine

11-[7-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]triphenylen-2-yl]benzo[b][1]benzazepine (PubChem CID 90906407) has the molecular formula C58H44N2 and a molecular weight of 769.00 g/mol. Its IUPAC name is 11-[7-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]triphenylen-2-yl]benzo[b][1]benzazepine.

Molecular Properties

• Compound Name: 11-[7-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]triphenylen-2-yl]benzo[b][1]benzazepine
• PubChem CID: 90906407
• Molecular Formula: C58H44N2
• Molecular Weight: 769.00 g/mol
• Exact Mass: 768.35
• IUPAC Name: 11-[7-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]triphenylen-2-yl]benzo[b][1]benzazepine
• SMILES: CC1(C)c2cc(C=Cc3ccc4c5ccc(N6c7ccccc7C=Cc7ccccc76)cc5c5ccccc5c4c3)ccc2-c2ccc(N3CCCc4ccccc43)cc21
• InChI: InChI=1S/C58H44N2/c1-58(2)53-35-39(24-30-49(53)50-32-27-43(37-54(50)58)59-33-11-15-40-12-3-8-18-55(40)59)22-21-38-23-29-47-48-31-28-44(36-52(48)46-17-7-6-16-45(46)51(47)34-38)60-56-19-9-4-13-41(56)25-26-42-14-5-10-20-57(42)60/h3-10,12-14,16-32,34-37H,11,15,33H2,1-2H3
• InChIKey: KQFBABXUPVHNSG-UHFFFAOYSA-N
• XLogP: 15.66
• 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	769.00
LogP ≤ 5	15.66
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-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]triphenylen-2-yl]benzo[b][1]benzazepine?

The IUPAC name of 11-[7-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]triphenylen-2-yl]benzo[b][1]benzazepine (CID 90906407) is 11-[7-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]triphenylen-2-yl]benzo[b][1]benzazepine.

What is the SMILES notation for 11-[7-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]triphenylen-2-yl]benzo[b][1]benzazepine?

The canonical SMILES for 11-[7-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]triphenylen-2-yl]benzo[b][1]benzazepine is CC1(C)c2cc(C=Cc3ccc4c5ccc(N6c7ccccc7C=Cc7ccccc76)cc5c5ccccc5c4c3)ccc2-c2ccc(N3CCCc4ccccc43)cc21.

What is the InChIKey of 11-[7-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]triphenylen-2-yl]benzo[b][1]benzazepine?

The InChIKey is KQFBABXUPVHNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44N2/c1-58(2)53-35-39(24-30-49(53)50-32-27-43(37-54(50)58)59-33-11-15-40-12-3-8-18-55(40)59)22-21-38-23-29-47-48-31-28-44(36-52(48)46-17-7-6-16-45(46)51(47)34-38)60-56-19-9-4-13-41(56)25-26-42-14-5-10-20-57(42)60/h3-10,12-14,16-32,34-37H,11,15,33H2,1-2H3.

What are the key properties of 11-[7-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]triphenylen-2-yl]benzo[b][1]benzazepine?

11-[7-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]triphenylen-2-yl]benzo[b][1]benzazepine has a molecular weight of 769.00 g/mol, XLogP of 15.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[7-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]triphenylen-2-yl]benzo[b][1]benzazepine is sourced from PubChem (CID 90906407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).