About [2-[10-(2-benzoyl-5-methylphenyl)anthracen-9-yl]-4-methylphenyl]-cyclohexa-2,4-dien-1-ylmethanone
[2-[10-(2-benzoyl-5-methylphenyl)anthracen-9-yl]-4-methylphenyl]-cyclohexa-2,4-dien-1-ylmethanone (PubChem CID 163764334) has the molecular formula C42H32O2
and a molecular weight of 568.72 g/mol. Its IUPAC name is [2-[10-(2-benzoyl-5-methylphenyl)anthracen-9-yl]-4-methylphenyl]-cyclohexa-2,4-dien-1-ylmethanone.
Molecular Properties
| Compound Name | [2-[10-(2-benzoyl-5-methylphenyl)anthracen-9-yl]-4-methylphenyl]-cyclohexa-2,4-dien-1-ylmethanone |
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| PubChem CID | 163764334 |
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| Molecular Formula | C42H32O2 |
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| Molecular Weight | 568.72 g/mol |
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| Exact Mass | 568.24 |
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| IUPAC Name | [2-[10-(2-benzoyl-5-methylphenyl)anthracen-9-yl]-4-methylphenyl]-cyclohexa-2,4-dien-1-ylmethanone |
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| SMILES | Cc1ccc(C(=O)c2ccccc2)c(-c2c3ccccc3c(-c3cc(C)ccc3C(=O)C3C=CC=CC3)c3ccccc23)c1 |
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| InChI | InChI=1S/C42H32O2/c1-27-21-23-35(41(43)29-13-5-3-6-14-29)37(25-27)39-31-17-9-11-19-33(31)40(34-20-12-10-18-32(34)39)38-26-28(2)22-24-36(38)42(44)30-15-7-4-8-16-30/h3-15,17-26,30H,16H2,1-2H3 |
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| InChIKey | MAYHCTKKCOLKDJ-UHFFFAOYSA-N |
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| XLogP | 10.49 |
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| TPSA | 34.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 568.72 |
| LogP ≤ 5 | 10.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[10-(2-benzoyl-5-methylphenyl)anthracen-9-yl]-4-methylphenyl]-cyclohexa-2,4-dien-1-ylmethanone?
The IUPAC name of [2-[10-(2-benzoyl-5-methylphenyl)anthracen-9-yl]-4-methylphenyl]-cyclohexa-2,4-dien-1-ylmethanone (CID 163764334) is [2-[10-(2-benzoyl-5-methylphenyl)anthracen-9-yl]-4-methylphenyl]-cyclohexa-2,4-dien-1-ylmethanone.
What is the SMILES notation for [2-[10-(2-benzoyl-5-methylphenyl)anthracen-9-yl]-4-methylphenyl]-cyclohexa-2,4-dien-1-ylmethanone?
The canonical SMILES for [2-[10-(2-benzoyl-5-methylphenyl)anthracen-9-yl]-4-methylphenyl]-cyclohexa-2,4-dien-1-ylmethanone is Cc1ccc(C(=O)c2ccccc2)c(-c2c3ccccc3c(-c3cc(C)ccc3C(=O)C3C=CC=CC3)c3ccccc23)c1.
What is the InChIKey of [2-[10-(2-benzoyl-5-methylphenyl)anthracen-9-yl]-4-methylphenyl]-cyclohexa-2,4-dien-1-ylmethanone?
The InChIKey is MAYHCTKKCOLKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32O2/c1-27-21-23-35(41(43)29-13-5-3-6-14-29)37(25-27)39-31-17-9-11-19-33(31)40(34-20-12-10-18-32(34)39)38-26-28(2)22-24-36(38)42(44)30-15-7-4-8-16-30/h3-15,17-26,30H,16H2,1-2H3.
What are the key properties of [2-[10-(2-benzoyl-5-methylphenyl)anthracen-9-yl]-4-methylphenyl]-cyclohexa-2,4-dien-1-ylmethanone?
[2-[10-(2-benzoyl-5-methylphenyl)anthracen-9-yl]-4-methylphenyl]-cyclohexa-2,4-dien-1-ylmethanone has a molecular weight of 568.72 g/mol, XLogP of 10.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[10-(2-benzoyl-5-methylphenyl)anthracen-9-yl]-4-methylphenyl]-cyclohexa-2,4-dien-1-ylmethanone is sourced from PubChem (CID 163764334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).