(9E)-6-[3,5-bis(3,5-diphenylphenyl)phenyl]-9-[(2Z)-penta-2,4-dienylidene]-7,8-dihydrobenzo[7]annulene

C58H44 — CID 142369783

About (9E)-6-[3,5-bis(3,5-diphenylphenyl)phenyl]-9-[(2Z)-penta-2,4-dienylidene]-7,8-dihydrobenzo[7]annulene

(9E)-6-[3,5-bis(3,5-diphenylphenyl)phenyl]-9-[(2Z)-penta-2,4-dienylidene]-7,8-dihydrobenzo[7]annulene (PubChem CID 142369783) has the molecular formula C58H44 and a molecular weight of 740.99 g/mol. Its IUPAC name is (9E)-6-[3,5-bis(3,5-diphenylphenyl)phenyl]-9-[(2Z)-penta-2,4-dienylidene]-7,8-dihydrobenzo[7]annulene.

Molecular Properties

• Compound Name: (9E)-6-[3,5-bis(3,5-diphenylphenyl)phenyl]-9-[(2Z)-penta-2,4-dienylidene]-7,8-dihydrobenzo[7]annulene
• PubChem CID: 142369783
• Molecular Formula: C58H44
• Molecular Weight: 740.99 g/mol
• Exact Mass: 740.34
• IUPAC Name: (9E)-6-[3,5-bis(3,5-diphenylphenyl)phenyl]-9-[(2Z)-penta-2,4-dienylidene]-7,8-dihydrobenzo[7]annulene
• SMILES: C=C/C=C\C=C1/CCC(c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c2)=Cc2ccccc21
• InChI: InChI=1S/C58H44/c1-2-3-8-27-46-30-31-47(32-48-28-17-18-29-58(46)48)53-39-56(54-35-49(42-19-9-4-10-20-42)33-50(36-54)43-21-11-5-12-22-43)41-57(40-53)55-37-51(44-23-13-6-14-24-44)34-52(38-55)45-25-15-7-16-26-45/h2-29,32-41H,1,30-31H2/b8-3-,46-27+
• InChIKey: WQYTUGVPKTZXRP-UNBWJTMWSA-N
• XLogP: 16.15
• TPSA: 0.00 Ų
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.99
LogP ≤ 5	16.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9E)-6-[3,5-bis(3,5-diphenylphenyl)phenyl]-9-[(2Z)-penta-2,4-dienylidene]-7,8-dihydrobenzo[7]annulene?

The IUPAC name of (9E)-6-[3,5-bis(3,5-diphenylphenyl)phenyl]-9-[(2Z)-penta-2,4-dienylidene]-7,8-dihydrobenzo[7]annulene (CID 142369783) is (9E)-6-[3,5-bis(3,5-diphenylphenyl)phenyl]-9-[(2Z)-penta-2,4-dienylidene]-7,8-dihydrobenzo[7]annulene.

What is the SMILES notation for (9E)-6-[3,5-bis(3,5-diphenylphenyl)phenyl]-9-[(2Z)-penta-2,4-dienylidene]-7,8-dihydrobenzo[7]annulene?

The canonical SMILES for (9E)-6-[3,5-bis(3,5-diphenylphenyl)phenyl]-9-[(2Z)-penta-2,4-dienylidene]-7,8-dihydrobenzo[7]annulene is C=C/C=C\C=C1/CCC(c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c2)=Cc2ccccc21.

What is the InChIKey of (9E)-6-[3,5-bis(3,5-diphenylphenyl)phenyl]-9-[(2Z)-penta-2,4-dienylidene]-7,8-dihydrobenzo[7]annulene?

The InChIKey is WQYTUGVPKTZXRP-UNBWJTMWSA-N. The full InChI is InChI=1S/C58H44/c1-2-3-8-27-46-30-31-47(32-48-28-17-18-29-58(46)48)53-39-56(54-35-49(42-19-9-4-10-20-42)33-50(36-54)43-21-11-5-12-22-43)41-57(40-53)55-37-51(44-23-13-6-14-24-44)34-52(38-55)45-25-15-7-16-26-45/h2-29,32-41H,1,30-31H2/b8-3-,46-27+.

What are the key properties of (9E)-6-[3,5-bis(3,5-diphenylphenyl)phenyl]-9-[(2Z)-penta-2,4-dienylidene]-7,8-dihydrobenzo[7]annulene?

(9E)-6-[3,5-bis(3,5-diphenylphenyl)phenyl]-9-[(2Z)-penta-2,4-dienylidene]-7,8-dihydrobenzo[7]annulene has a molecular weight of 740.99 g/mol, XLogP of 16.15, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (9E)-6-[3,5-bis(3,5-diphenylphenyl)phenyl]-9-[(2Z)-penta-2,4-dienylidene]-7,8-dihydrobenzo[7]annulene is sourced from PubChem (CID 142369783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).