About 2-[3-[5-[2-anilino-5-[3-phenyl-4-(4-phenylanilino)phenyl]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]phenyl]phenol
2-[3-[5-[2-anilino-5-[3-phenyl-4-(4-phenylanilino)phenyl]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]phenyl]phenol (PubChem CID 121262026) has the molecular formula C55H44N2O
and a molecular weight of 748.97 g/mol. Its IUPAC name is 2-[3-[5-[2-anilino-5-[3-phenyl-4-(4-phenylanilino)phenyl]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]phenyl]phenol.
Molecular Properties
| Compound Name | 2-[3-[5-[2-anilino-5-[3-phenyl-4-(4-phenylanilino)phenyl]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]phenyl]phenol |
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| PubChem CID | 121262026 |
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| Molecular Formula | C55H44N2O |
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| Molecular Weight | 748.97 g/mol |
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| Exact Mass | 748.35 |
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| IUPAC Name | 2-[3-[5-[2-anilino-5-[3-phenyl-4-(4-phenylanilino)phenyl]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]phenyl]phenol |
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| SMILES | CC1(c2cccc(-c3ccccc3O)c2)C=CC=C(c2cc(-c3ccc(Nc4ccc(-c5ccccc5)cc4)c(-c4ccccc4)c3)ccc2Nc2ccccc2)C1 |
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| InChI | InChI=1S/C55H44N2O/c1-55(46-21-13-19-44(35-46)49-24-11-12-25-54(49)58)34-14-20-45(38-55)51-37-43(29-33-53(51)56-47-22-9-4-10-23-47)42-28-32-52(50(36-42)41-17-7-3-8-18-41)57-48-30-26-40(27-31-48)39-15-5-2-6-16-39/h2-37,56-58H,38H2,1H3 |
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| InChIKey | QLOQFSDRQUQPLG-UHFFFAOYSA-N |
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| XLogP | 14.85 |
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| TPSA | 44.29 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 748.97 |
| LogP ≤ 5 | 14.85 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[5-[2-anilino-5-[3-phenyl-4-(4-phenylanilino)phenyl]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]phenyl]phenol?
The IUPAC name of 2-[3-[5-[2-anilino-5-[3-phenyl-4-(4-phenylanilino)phenyl]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]phenyl]phenol (CID 121262026) is 2-[3-[5-[2-anilino-5-[3-phenyl-4-(4-phenylanilino)phenyl]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]phenyl]phenol.
What is the SMILES notation for 2-[3-[5-[2-anilino-5-[3-phenyl-4-(4-phenylanilino)phenyl]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]phenyl]phenol?
The canonical SMILES for 2-[3-[5-[2-anilino-5-[3-phenyl-4-(4-phenylanilino)phenyl]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]phenyl]phenol is CC1(c2cccc(-c3ccccc3O)c2)C=CC=C(c2cc(-c3ccc(Nc4ccc(-c5ccccc5)cc4)c(-c4ccccc4)c3)ccc2Nc2ccccc2)C1.
What is the InChIKey of 2-[3-[5-[2-anilino-5-[3-phenyl-4-(4-phenylanilino)phenyl]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]phenyl]phenol?
The InChIKey is QLOQFSDRQUQPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H44N2O/c1-55(46-21-13-19-44(35-46)49-24-11-12-25-54(49)58)34-14-20-45(38-55)51-37-43(29-33-53(51)56-47-22-9-4-10-23-47)42-28-32-52(50(36-42)41-17-7-3-8-18-41)57-48-30-26-40(27-31-48)39-15-5-2-6-16-39/h2-37,56-58H,38H2,1H3.
What are the key properties of 2-[3-[5-[2-anilino-5-[3-phenyl-4-(4-phenylanilino)phenyl]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]phenyl]phenol?
2-[3-[5-[2-anilino-5-[3-phenyl-4-(4-phenylanilino)phenyl]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]phenyl]phenol has a molecular weight of 748.97 g/mol, XLogP of 14.85, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[2-anilino-5-[3-phenyl-4-(4-phenylanilino)phenyl]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]phenyl]phenol is sourced from PubChem (CID 121262026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).