[5-[3-[4-(2-phenylethyl)phenyl]cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol

C₂₉H₂₆O₂ — CID 156522024

About [5-[3-[4-(2-phenylethyl)phenyl]cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol

[5-[3-[4-(2-phenylethyl)phenyl]cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol (PubChem CID 156522024) has the molecular formula C₂₉H₂₆O₂ and a molecular weight of 406.53 g/mol. Its IUPAC name is [5-[3-[4-(2-phenylethyl)phenyl]cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol.

Molecular Properties

• Compound Name: [5-[3-[4-(2-phenylethyl)phenyl]cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol
• PubChem CID: 156522024
• Molecular Formula: C₂₉H₂₆O₂
• Molecular Weight: 406.53 g/mol
• Exact Mass: 406.19
• IUPAC Name: [5-[3-[4-(2-phenylethyl)phenyl]cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol
• SMILES: OC(O)C1C=Cc2cc(C3=CC(c4ccc(CCc5ccccc5)cc4)=CC3)ccc21
• InChI: InChI=1S/C29H26O2/c30-29(31)28-17-15-26-19-25(14-16-27(26)28)24-13-12-23(18-24)22-10-8-21(9-11-22)7-6-20-4-2-1-3-5-20/h1-5,8-12,14-19,28-31H,6-7,13H2
• InChIKey: NIFOJGZHEFCHAP-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.53
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[3-[4-(2-phenylethyl)phenyl]cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol?

The IUPAC name of [5-[3-[4-(2-phenylethyl)phenyl]cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol (CID 156522024) is [5-[3-[4-(2-phenylethyl)phenyl]cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol.

What is the SMILES notation for [5-[3-[4-(2-phenylethyl)phenyl]cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol?

The canonical SMILES for [5-[3-[4-(2-phenylethyl)phenyl]cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol is OC(O)C1C=Cc2cc(C3=CC(c4ccc(CCc5ccccc5)cc4)=CC3)ccc21.

What is the InChIKey of [5-[3-[4-(2-phenylethyl)phenyl]cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol?

The InChIKey is NIFOJGZHEFCHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O2/c30-29(31)28-17-15-26-19-25(14-16-27(26)28)24-13-12-23(18-24)22-10-8-21(9-11-22)7-6-20-4-2-1-3-5-20/h1-5,8-12,14-19,28-31H,6-7,13H2.

What are the key properties of [5-[3-[4-(2-phenylethyl)phenyl]cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol?

[5-[3-[4-(2-phenylethyl)phenyl]cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol has a molecular weight of 406.53 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[4-(2-phenylethyl)phenyl]cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol is sourced from PubChem (CID 156522024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156522024 — identifiers, structure, computed properties (public domain)

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