9,9-dimethyl-6-(2,3,4,6,7-pentakis-phenylcyclopenta[a]inden-1-yl)-2-phenylfluorene

C₆₃H₄₄ — CID 123205790

About 9,9-dimethyl-6-(2,3,4,6,7-pentakis-phenylcyclopenta[a]inden-1-yl)-2-phenylfluorene

9,9-dimethyl-6-(2,3,4,6,7-pentakis-phenylcyclopenta[a]inden-1-yl)-2-phenylfluorene (PubChem CID 123205790) has the molecular formula C₆₃H₄₄ and a molecular weight of 801.05 g/mol. Its IUPAC name is 9,9-dimethyl-6-(2,3,4,6,7-pentakis-phenylcyclopenta[a]inden-1-yl)-2-phenylfluorene.

Molecular Properties

• Compound Name: 9,9-dimethyl-6-(2,3,4,6,7-pentakis-phenylcyclopenta[a]inden-1-yl)-2-phenylfluorene
• PubChem CID: 123205790
• Molecular Formula: C₆₃H₄₄
• Molecular Weight: 801.05 g/mol
• Exact Mass: 800.34
• IUPAC Name: 9,9-dimethyl-6-(2,3,4,6,7-pentakis-phenylcyclopenta[a]inden-1-yl)-2-phenylfluorene
• SMILES: CC1(C)c2ccc(C3=C4C(=C(c5ccccc5)c5cc(-c6ccccc6)c(-c6ccccc6)cc54)C(c4ccccc4)=C3c3ccccc3)cc2-c2ccc(-c3ccccc3)cc21
• InChI: InChI=1S/C63H44/c1-63(2)55-36-34-48(37-52(55)49-35-33-47(38-56(49)63)41-21-9-3-10-22-41)60-58(45-29-17-7-18-30-45)59(46-31-19-8-20-32-46)62-57(44-27-15-6-16-28-44)53-39-50(42-23-11-4-12-24-42)51(40-54(53)61(60)62)43-25-13-5-14-26-43/h3-40H,1-2H3
• InChIKey: RCGQLTAKUHSZLA-UHFFFAOYSA-N
• XLogP: 16.34
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.05
LogP ≤ 5	16.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-6-(2,3,4,6,7-pentakis-phenylcyclopenta[a]inden-1-yl)-2-phenylfluorene?

The IUPAC name of 9,9-dimethyl-6-(2,3,4,6,7-pentakis-phenylcyclopenta[a]inden-1-yl)-2-phenylfluorene (CID 123205790) is 9,9-dimethyl-6-(2,3,4,6,7-pentakis-phenylcyclopenta[a]inden-1-yl)-2-phenylfluorene.

What is the SMILES notation for 9,9-dimethyl-6-(2,3,4,6,7-pentakis-phenylcyclopenta[a]inden-1-yl)-2-phenylfluorene?

The canonical SMILES for 9,9-dimethyl-6-(2,3,4,6,7-pentakis-phenylcyclopenta[a]inden-1-yl)-2-phenylfluorene is CC1(C)c2ccc(C3=C4C(=C(c5ccccc5)c5cc(-c6ccccc6)c(-c6ccccc6)cc54)C(c4ccccc4)=C3c3ccccc3)cc2-c2ccc(-c3ccccc3)cc21.

What is the InChIKey of 9,9-dimethyl-6-(2,3,4,6,7-pentakis-phenylcyclopenta[a]inden-1-yl)-2-phenylfluorene?

The InChIKey is RCGQLTAKUHSZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H44/c1-63(2)55-36-34-48(37-52(55)49-35-33-47(38-56(49)63)41-21-9-3-10-22-41)60-58(45-29-17-7-18-30-45)59(46-31-19-8-20-32-46)62-57(44-27-15-6-16-28-44)53-39-50(42-23-11-4-12-24-42)51(40-54(53)61(60)62)43-25-13-5-14-26-43/h3-40H,1-2H3.

What are the key properties of 9,9-dimethyl-6-(2,3,4,6,7-pentakis-phenylcyclopenta[a]inden-1-yl)-2-phenylfluorene?

9,9-dimethyl-6-(2,3,4,6,7-pentakis-phenylcyclopenta[a]inden-1-yl)-2-phenylfluorene has a molecular weight of 801.05 g/mol, XLogP of 16.34, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-6-(2,3,4,6,7-pentakis-phenylcyclopenta[a]inden-1-yl)-2-phenylfluorene is sourced from PubChem (CID 123205790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123205790 — identifiers, structure, computed properties (public domain)

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