ethane;2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one

C37H44O — CID 91380826

IUPACethane;2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one
SMILESCC.CC.CC.CC.O=C1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C29H20O.4C2H6/c30-29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(29)24-19-11-4-12-20-24;4*1-2/h1-20H;4*1-2H3
InChIKeyGIDMZGVTLUUBDI-UHFFFAOYSA-N
MW504.76 g/mol
LogP10.90
Rot. Bonds4

About ethane;2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one

ethane;2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one (PubChem CID 91380826) has the molecular formula C37H44O and a molecular weight of 504.76 g/mol. Its IUPAC name is ethane;2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one.

Molecular Properties

Compound Nameethane;2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one
PubChem CID91380826
Molecular FormulaC37H44O
Molecular Weight504.76 g/mol
Exact Mass504.34
IUPAC Nameethane;2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one
SMILESCC.CC.CC.CC.O=C1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C29H20O.4C2H6/c30-29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(29)24-19-11-4-12-20-24;4*1-2/h1-20H;4*1-2H3
InChIKeyGIDMZGVTLUUBDI-UHFFFAOYSA-N
XLogP10.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.76
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one?
The IUPAC name of ethane;2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one (CID 91380826) is ethane;2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one.
What is the SMILES notation for ethane;2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one?
The canonical SMILES for ethane;2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one is CC.CC.CC.CC.O=C1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of ethane;2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one?
The InChIKey is GIDMZGVTLUUBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20O.4C2H6/c30-29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(29)24-19-11-4-12-20-24;4*1-2/h1-20H;4*1-2H3.
What are the key properties of ethane;2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one?
ethane;2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one has a molecular weight of 504.76 g/mol, XLogP of 10.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one is sourced from PubChem (CID 91380826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).