ethenone;(2,3,4-triphenylcyclopenta-1,3-dien-1-yl)benzene

C31H24O — CID 174611825

IUPACethenone;(2,3,4-triphenylcyclopenta-1,3-dien-1-yl)benzene
SMILESC=C=O.c1ccc(C2=C(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)C2)cc1
InChIInChI=1S/C29H22.C2H2O/c1-5-13-22(14-6-1)26-21-27(23-15-7-2-8-16-23)29(25-19-11-4-12-20-25)28(26)24-17-9-3-10-18-24;1-2-3/h1-20H,21H2;1H2
InChIKeyIRXAOFFAZQDNNO-UHFFFAOYSA-N
MW412.53 g/mol
LogP7.62
Rot. Bonds4

About ethenone;(2,3,4-triphenylcyclopenta-1,3-dien-1-yl)benzene

ethenone;(2,3,4-triphenylcyclopenta-1,3-dien-1-yl)benzene (PubChem CID 174611825) has the molecular formula C31H24O and a molecular weight of 412.53 g/mol. Its IUPAC name is ethenone;(2,3,4-triphenylcyclopenta-1,3-dien-1-yl)benzene.

Molecular Properties

Compound Nameethenone;(2,3,4-triphenylcyclopenta-1,3-dien-1-yl)benzene
PubChem CID174611825
Molecular FormulaC31H24O
Molecular Weight412.53 g/mol
Exact Mass412.18
IUPAC Nameethenone;(2,3,4-triphenylcyclopenta-1,3-dien-1-yl)benzene
SMILESC=C=O.c1ccc(C2=C(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)C2)cc1
InChIInChI=1S/C29H22.C2H2O/c1-5-13-22(14-6-1)26-21-27(23-15-7-2-8-16-23)29(25-19-11-4-12-20-25)28(26)24-17-9-3-10-18-24;1-2-3/h1-20H,21H2;1H2
InChIKeyIRXAOFFAZQDNNO-UHFFFAOYSA-N
XLogP7.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethenone;(2,3,4-triphenylcyclopenta-1,3-dien-1-yl)benzene?
The IUPAC name of ethenone;(2,3,4-triphenylcyclopenta-1,3-dien-1-yl)benzene (CID 174611825) is ethenone;(2,3,4-triphenylcyclopenta-1,3-dien-1-yl)benzene.
What is the SMILES notation for ethenone;(2,3,4-triphenylcyclopenta-1,3-dien-1-yl)benzene?
The canonical SMILES for ethenone;(2,3,4-triphenylcyclopenta-1,3-dien-1-yl)benzene is C=C=O.c1ccc(C2=C(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)C2)cc1.
What is the InChIKey of ethenone;(2,3,4-triphenylcyclopenta-1,3-dien-1-yl)benzene?
The InChIKey is IRXAOFFAZQDNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22.C2H2O/c1-5-13-22(14-6-1)26-21-27(23-15-7-2-8-16-23)29(25-19-11-4-12-20-25)28(26)24-17-9-3-10-18-24;1-2-3/h1-20H,21H2;1H2.
What are the key properties of ethenone;(2,3,4-triphenylcyclopenta-1,3-dien-1-yl)benzene?
ethenone;(2,3,4-triphenylcyclopenta-1,3-dien-1-yl)benzene has a molecular weight of 412.53 g/mol, XLogP of 7.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethenone;(2,3,4-triphenylcyclopenta-1,3-dien-1-yl)benzene is sourced from PubChem (CID 174611825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).