3,3,5,5-tetraphenylcyclopentane-1,2-dione

C29H22O2 — CID 141043374

IUPAC3,3,5,5-tetraphenylcyclopentane-1,2-dione
SMILESO=C1C(=O)C(c2ccccc2)(c2ccccc2)CC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H22O2/c30-26-27(31)29(24-17-9-3-10-18-24,25-19-11-4-12-20-25)21-28(26,22-13-5-1-6-14-22)23-15-7-2-8-16-23/h1-20H,21H2
InChIKeyJSFHPHLXFIQSJC-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.50
Rot. Bonds4

About 3,3,5,5-tetraphenylcyclopentane-1,2-dione

3,3,5,5-tetraphenylcyclopentane-1,2-dione (PubChem CID 141043374) has the molecular formula C29H22O2 and a molecular weight of 402.49 g/mol. Its IUPAC name is 3,3,5,5-tetraphenylcyclopentane-1,2-dione.

Molecular Properties

Compound Name3,3,5,5-tetraphenylcyclopentane-1,2-dione
PubChem CID141043374
Molecular FormulaC29H22O2
Molecular Weight402.49 g/mol
Exact Mass402.16
IUPAC Name3,3,5,5-tetraphenylcyclopentane-1,2-dione
SMILESO=C1C(=O)C(c2ccccc2)(c2ccccc2)CC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H22O2/c30-26-27(31)29(24-17-9-3-10-18-24,25-19-11-4-12-20-25)21-28(26,22-13-5-1-6-14-22)23-15-7-2-8-16-23/h1-20H,21H2
InChIKeyJSFHPHLXFIQSJC-UHFFFAOYSA-N
XLogP5.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 5248169
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(1,3,3-triphenylcyclobutyl)benzene
CID 101271353
4,4-diphenylcyclopentane-1,2-dione
CID 15724710
3-hydroxy-4,4-diphenylcyclohex-2-en-1-one
CID 11780380
1-ethyl-3,3-diphenylpiperidin-4-one
CID 13440408
(1,2-dimethyl-2-phenylcyclopropyl)benzene
CID 3657661
(1-phenylcyclopropyl)methanesulfonamide
CID 112639905
5,5-diphenylpyrrolidine-2,4-dione
CID 58992525
1-methyl-2,2-diphenylazetidin-3-one
CID 174474790
(1R,6S)-1,3,4,6-tetramethyl-7,7-diphenylbicyclo[4.2.0]oct-3-ene-2,5-dione
CID 101414822
2,2-diphenylfuran-3-one
CID 154310558

Frequently Asked Questions

What is the IUPAC name of 3,3,5,5-tetraphenylcyclopentane-1,2-dione?
The IUPAC name of 3,3,5,5-tetraphenylcyclopentane-1,2-dione (CID 141043374) is 3,3,5,5-tetraphenylcyclopentane-1,2-dione.
What is the SMILES notation for 3,3,5,5-tetraphenylcyclopentane-1,2-dione?
The canonical SMILES for 3,3,5,5-tetraphenylcyclopentane-1,2-dione is O=C1C(=O)C(c2ccccc2)(c2ccccc2)CC1(c1ccccc1)c1ccccc1.
What is the InChIKey of 3,3,5,5-tetraphenylcyclopentane-1,2-dione?
The InChIKey is JSFHPHLXFIQSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22O2/c30-26-27(31)29(24-17-9-3-10-18-24,25-19-11-4-12-20-25)21-28(26,22-13-5-1-6-14-22)23-15-7-2-8-16-23/h1-20H,21H2.
What are the key properties of 3,3,5,5-tetraphenylcyclopentane-1,2-dione?
3,3,5,5-tetraphenylcyclopentane-1,2-dione has a molecular weight of 402.49 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5-tetraphenylcyclopentane-1,2-dione is sourced from PubChem (CID 141043374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).