11-[6-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)spiro[9H-benzo[a]azulene-10,9'-fluorene]-2-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine

C61H44N2 — CID 91233146

About 11-[6-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)spiro[9H-benzo[a]azulene-10,9'-fluorene]-2-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine

11-[6-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)spiro[9H-benzo[a]azulene-10,9'-fluorene]-2-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine (PubChem CID 91233146) has the molecular formula C61H44N2 and a molecular weight of 805.04 g/mol. Its IUPAC name is 11-[6-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)spiro[9H-benzo[a]azulene-10,9'-fluorene]-2-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine.

Molecular Properties

• Compound Name: 11-[6-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)spiro[9H-benzo[a]azulene-10,9'-fluorene]-2-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine
• PubChem CID: 91233146
• Molecular Formula: C61H44N2
• Molecular Weight: 805.04 g/mol
• Exact Mass: 804.35
• IUPAC Name: 11-[6-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)spiro[9H-benzo[a]azulene-10,9'-fluorene]-2-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine
• SMILES: C1=CC2=C(CC=C1N1CCCc3ccccc31)C1(c3cc(C=Cc4ccc5cc(N6c7ccccc7C=Cc7ccccc76)ccc5c4)ccc32)c2ccccc2-c2ccccc21
• InChI: InChI=1S/C61H44N2/c1-8-20-58-43(12-1)15-11-37-62(58)48-32-35-52-53-34-26-42(39-57(53)61(56(52)36-33-48)54-18-6-4-16-50(54)51-17-5-7-19-55(51)61)24-23-41-25-27-47-40-49(31-30-46(47)38-41)63-59-21-9-2-13-44(59)28-29-45-14-3-10-22-60(45)63/h1-10,12-14,16-35,38-40H,11,15,36-37H2
• InChIKey: UVSSMHMLEQTQER-UHFFFAOYSA-N
• XLogP: 15.34
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.04
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[6-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)spiro[9H-benzo[a]azulene-10,9'-fluorene]-2-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine?

The IUPAC name of 11-[6-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)spiro[9H-benzo[a]azulene-10,9'-fluorene]-2-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine (CID 91233146) is 11-[6-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)spiro[9H-benzo[a]azulene-10,9'-fluorene]-2-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine.

What is the SMILES notation for 11-[6-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)spiro[9H-benzo[a]azulene-10,9'-fluorene]-2-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine?

The canonical SMILES for 11-[6-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)spiro[9H-benzo[a]azulene-10,9'-fluorene]-2-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine is C1=CC2=C(CC=C1N1CCCc3ccccc31)C1(c3cc(C=Cc4ccc5cc(N6c7ccccc7C=Cc7ccccc76)ccc5c4)ccc32)c2ccccc2-c2ccccc21.

What is the InChIKey of 11-[6-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)spiro[9H-benzo[a]azulene-10,9'-fluorene]-2-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine?

The InChIKey is UVSSMHMLEQTQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H44N2/c1-8-20-58-43(12-1)15-11-37-62(58)48-32-35-52-53-34-26-42(39-57(53)61(56(52)36-33-48)54-18-6-4-16-50(54)51-17-5-7-19-55(51)61)24-23-41-25-27-47-40-49(31-30-46(47)38-41)63-59-21-9-2-13-44(59)28-29-45-14-3-10-22-60(45)63/h1-10,12-14,16-35,38-40H,11,15,36-37H2.

What are the key properties of 11-[6-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)spiro[9H-benzo[a]azulene-10,9'-fluorene]-2-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine?

11-[6-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)spiro[9H-benzo[a]azulene-10,9'-fluorene]-2-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine has a molecular weight of 805.04 g/mol, XLogP of 15.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[6-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)spiro[9H-benzo[a]azulene-10,9'-fluorene]-2-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine is sourced from PubChem (CID 91233146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).