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

C29H26O2 — CID 156522024

IUPAC[5-[3-[4-(2-phenylethyl)phenyl]cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol
SMILESOC(O)C1C=Cc2cc(C3=CC(c4ccc(CCc5ccccc5)cc4)=CC3)ccc21
InChIInChI=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
InChIKeyNIFOJGZHEFCHAP-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.76
Rot. Bonds6

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 CID156522024
Molecular FormulaC29H26O2
Molecular Weight406.53 g/mol
Exact Mass406.19
IUPAC Name[5-[3-[4-(2-phenylethyl)phenyl]cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol
SMILESOC(O)C1C=Cc2cc(C3=CC(c4ccc(CCc5ccccc5)cc4)=CC3)ccc21
InChIInChI=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
InChIKeyNIFOJGZHEFCHAP-UHFFFAOYSA-N
XLogP5.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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).