1,1,1,3,3,3-hexakis-phenylpropan-2-one

C39H30O — CID 54415738

IUPAC1,1,1,3,3,3-hexakis-phenylpropan-2-one
SMILESO=C(C(c1ccccc1)(c1ccccc1)c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H30O/c40-37(38(31-19-7-1-8-20-31,32-21-9-2-10-22-32)33-23-11-3-12-24-33)39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H
InChIKeyVXGWYXLNHOTNRE-UHFFFAOYSA-N
MW514.67 g/mol
LogP8.62
Rot. Bonds8

About 1,1,1,3,3,3-hexakis-phenylpropan-2-one

1,1,1,3,3,3-hexakis-phenylpropan-2-one (PubChem CID 54415738) has the molecular formula C39H30O and a molecular weight of 514.67 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexakis-phenylpropan-2-one.

Molecular Properties

Compound Name1,1,1,3,3,3-hexakis-phenylpropan-2-one
PubChem CID54415738
Molecular FormulaC39H30O
Molecular Weight514.67 g/mol
Exact Mass514.23
IUPAC Name1,1,1,3,3,3-hexakis-phenylpropan-2-one
SMILESO=C(C(c1ccccc1)(c1ccccc1)c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H30O/c40-37(38(31-19-7-1-8-20-31,32-21-9-2-10-22-32)33-23-11-3-12-24-33)39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H
InChIKeyVXGWYXLNHOTNRE-UHFFFAOYSA-N
XLogP8.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexakis-phenylpropan-2-one?
The IUPAC name of 1,1,1,3,3,3-hexakis-phenylpropan-2-one (CID 54415738) is 1,1,1,3,3,3-hexakis-phenylpropan-2-one.
What is the SMILES notation for 1,1,1,3,3,3-hexakis-phenylpropan-2-one?
The canonical SMILES for 1,1,1,3,3,3-hexakis-phenylpropan-2-one is O=C(C(c1ccccc1)(c1ccccc1)c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,1,1,3,3,3-hexakis-phenylpropan-2-one?
The InChIKey is VXGWYXLNHOTNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30O/c40-37(38(31-19-7-1-8-20-31,32-21-9-2-10-22-32)33-23-11-3-12-24-33)39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H.
What are the key properties of 1,1,1,3,3,3-hexakis-phenylpropan-2-one?
1,1,1,3,3,3-hexakis-phenylpropan-2-one has a molecular weight of 514.67 g/mol, XLogP of 8.62, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexakis-phenylpropan-2-one is sourced from PubChem (CID 54415738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).