1,1,1,6,6,6-hexakis-phenylhexane-2,5-dione

C42H34O2 — CID 5222385

IUPAC1,1,1,6,6,6-hexakis-phenylhexane-2,5-dione
SMILESO=C(CCC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H34O2/c43-39(41(33-19-7-1-8-20-33,34-21-9-2-10-22-34)35-23-11-3-12-24-35)31-32-40(44)42(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-30H,31-32H2
InChIKeyCYZDQGZPWLZZIP-UHFFFAOYSA-N
MW570.73 g/mol
LogP8.97
Rot. Bonds11

About 1,1,1,6,6,6-hexakis-phenylhexane-2,5-dione

1,1,1,6,6,6-hexakis-phenylhexane-2,5-dione (PubChem CID 5222385) has the molecular formula C42H34O2 and a molecular weight of 570.73 g/mol. Its IUPAC name is 1,1,1,6,6,6-hexakis-phenylhexane-2,5-dione.

Molecular Properties

Compound Name1,1,1,6,6,6-hexakis-phenylhexane-2,5-dione
PubChem CID5222385
Molecular FormulaC42H34O2
Molecular Weight570.73 g/mol
Exact Mass570.26
IUPAC Name1,1,1,6,6,6-hexakis-phenylhexane-2,5-dione
SMILESO=C(CCC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H34O2/c43-39(41(33-19-7-1-8-20-33,34-21-9-2-10-22-34)35-23-11-3-12-24-35)31-32-40(44)42(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-30H,31-32H2
InChIKeyCYZDQGZPWLZZIP-UHFFFAOYSA-N
XLogP8.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,1,6,6,6-hexakis-phenylhexane-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1,6,6,6-hexakis-phenylhexane-2,5-dione?
The IUPAC name of 1,1,1,6,6,6-hexakis-phenylhexane-2,5-dione (CID 5222385) is 1,1,1,6,6,6-hexakis-phenylhexane-2,5-dione.
What is the SMILES notation for 1,1,1,6,6,6-hexakis-phenylhexane-2,5-dione?
The canonical SMILES for 1,1,1,6,6,6-hexakis-phenylhexane-2,5-dione is O=C(CCC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,1,1,6,6,6-hexakis-phenylhexane-2,5-dione?
The InChIKey is CYZDQGZPWLZZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34O2/c43-39(41(33-19-7-1-8-20-33,34-21-9-2-10-22-34)35-23-11-3-12-24-35)31-32-40(44)42(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-30H,31-32H2.
What are the key properties of 1,1,1,6,6,6-hexakis-phenylhexane-2,5-dione?
1,1,1,6,6,6-hexakis-phenylhexane-2,5-dione has a molecular weight of 570.73 g/mol, XLogP of 8.97, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,6,6,6-hexakis-phenylhexane-2,5-dione is sourced from PubChem (CID 5222385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).