1,1-bis[4-(2-phenylethynyl)phenyl]propan-2-one

C31H22O — CID 69456780

IUPAC1,1-bis[4-(2-phenylethynyl)phenyl]propan-2-one
SMILESCC(=O)C(c1ccc(C#Cc2ccccc2)cc1)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C31H22O/c1-24(32)31(29-20-16-27(17-21-29)14-12-25-8-4-2-5-9-25)30-22-18-28(19-23-30)15-13-26-10-6-3-7-11-26/h2-11,16-23,31H,1H3
InChIKeyRUUJOPLSKYRXEW-UHFFFAOYSA-N
MW410.52 g/mol
LogP6.21
Rot. Bonds3

About 1,1-bis[4-(2-phenylethynyl)phenyl]propan-2-one

1,1-bis[4-(2-phenylethynyl)phenyl]propan-2-one (PubChem CID 69456780) has the molecular formula C31H22O and a molecular weight of 410.52 g/mol. Its IUPAC name is 1,1-bis[4-(2-phenylethynyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1,1-bis[4-(2-phenylethynyl)phenyl]propan-2-one
PubChem CID69456780
Molecular FormulaC31H22O
Molecular Weight410.52 g/mol
Exact Mass410.17
IUPAC Name1,1-bis[4-(2-phenylethynyl)phenyl]propan-2-one
SMILESCC(=O)C(c1ccc(C#Cc2ccccc2)cc1)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C31H22O/c1-24(32)31(29-20-16-27(17-21-29)14-12-25-8-4-2-5-9-25)30-22-18-28(19-23-30)15-13-26-10-6-3-7-11-26/h2-11,16-23,31H,1H3
InChIKeyRUUJOPLSKYRXEW-UHFFFAOYSA-N
XLogP6.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-1-(4-phenylphenyl)propan-2-one
CID 156769575
S-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate
CID 59029892
(3R)-3-methyl-5-phenylpent-4-yn-2-one
CID 158222149
3-(1,5-diphenylpenta-1,4-diyn-3-yl)pentane-2,4-dione
CID 134843042
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
2-methylbut-2-ene;2-phenylethynylbenzene
CID 143689109
3-[(1R)-1-(4-chlorophenyl)-3-phenylprop-2-ynyl]pentane-2,4-dione
CID 102312739
3-methoxy-2-[4-(2-phenylethynyl)phenyl]propanamide
CID 91560217
2-[4-(2-phenylethynyl)phenyl]propanenitrile
CID 138979818
1-[4-(4-bromobutoxy)phenyl]-1-phenylpropan-2-one
CID 174695302
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
2-phenylethynylbenzene;sulfur dioxide
CID 175266779

Frequently Asked Questions

What is the IUPAC name of 1,1-bis[4-(2-phenylethynyl)phenyl]propan-2-one?
The IUPAC name of 1,1-bis[4-(2-phenylethynyl)phenyl]propan-2-one (CID 69456780) is 1,1-bis[4-(2-phenylethynyl)phenyl]propan-2-one.
What is the SMILES notation for 1,1-bis[4-(2-phenylethynyl)phenyl]propan-2-one?
The canonical SMILES for 1,1-bis[4-(2-phenylethynyl)phenyl]propan-2-one is CC(=O)C(c1ccc(C#Cc2ccccc2)cc1)c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of 1,1-bis[4-(2-phenylethynyl)phenyl]propan-2-one?
The InChIKey is RUUJOPLSKYRXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22O/c1-24(32)31(29-20-16-27(17-21-29)14-12-25-8-4-2-5-9-25)30-22-18-28(19-23-30)15-13-26-10-6-3-7-11-26/h2-11,16-23,31H,1H3.
What are the key properties of 1,1-bis[4-(2-phenylethynyl)phenyl]propan-2-one?
1,1-bis[4-(2-phenylethynyl)phenyl]propan-2-one has a molecular weight of 410.52 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[4-(2-phenylethynyl)phenyl]propan-2-one is sourced from PubChem (CID 69456780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).