About 3-[3-[(Z)-2-(2-butylphenyl)ethenyl]-4-methylphenyl]-8-cyclohexa-1,5-dien-1-yl-11-phenylbenzo[b][1]benzazepine
3-[3-[(Z)-2-(2-butylphenyl)ethenyl]-4-methylphenyl]-8-cyclohexa-1,5-dien-1-yl-11-phenylbenzo[b][1]benzazepine (PubChem CID 144907788) has the molecular formula C45H41N
and a molecular weight of 595.83 g/mol. Its IUPAC name is 3-[3-[(Z)-2-(2-butylphenyl)ethenyl]-4-methylphenyl]-8-cyclohexa-1,5-dien-1-yl-11-phenylbenzo[b][1]benzazepine.
Molecular Properties
| Compound Name | 3-[3-[(Z)-2-(2-butylphenyl)ethenyl]-4-methylphenyl]-8-cyclohexa-1,5-dien-1-yl-11-phenylbenzo[b][1]benzazepine |
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| PubChem CID | 144907788 |
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| Molecular Formula | C45H41N |
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| Molecular Weight | 595.83 g/mol |
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| Exact Mass | 595.32 |
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| IUPAC Name | 3-[3-[(Z)-2-(2-butylphenyl)ethenyl]-4-methylphenyl]-8-cyclohexa-1,5-dien-1-yl-11-phenylbenzo[b][1]benzazepine |
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| SMILES | CCCCc1ccccc1/C=C\c1cc(-c2ccc3c(c2)C=Cc2cc(C4=CCCC=C4)ccc2N3c2ccccc2)ccc1C |
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| InChI | InChI=1S/C45H41N/c1-3-4-13-34-16-11-12-17-36(34)22-23-37-30-39(21-20-33(37)2)40-27-29-45-42(32-40)25-24-41-31-38(35-14-7-5-8-15-35)26-28-44(41)46(45)43-18-9-6-10-19-43/h6-7,9-12,14-32H,3-5,8,13H2,1-2H3/b23-22- |
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| InChIKey | VEEKZEAWOMKISD-FCQUAONHSA-N |
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| XLogP | 12.86 |
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| TPSA | 3.24 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 595.83 |
| LogP ≤ 5 | 12.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[3-[(Z)-2-(2-butylphenyl)ethenyl]-4-methylphenyl]-8-cyclohexa-1,5-dien-1-yl-11-phenylbenzo[b][1]benzazepine?
The IUPAC name of 3-[3-[(Z)-2-(2-butylphenyl)ethenyl]-4-methylphenyl]-8-cyclohexa-1,5-dien-1-yl-11-phenylbenzo[b][1]benzazepine (CID 144907788) is 3-[3-[(Z)-2-(2-butylphenyl)ethenyl]-4-methylphenyl]-8-cyclohexa-1,5-dien-1-yl-11-phenylbenzo[b][1]benzazepine.
What is the SMILES notation for 3-[3-[(Z)-2-(2-butylphenyl)ethenyl]-4-methylphenyl]-8-cyclohexa-1,5-dien-1-yl-11-phenylbenzo[b][1]benzazepine?
The canonical SMILES for 3-[3-[(Z)-2-(2-butylphenyl)ethenyl]-4-methylphenyl]-8-cyclohexa-1,5-dien-1-yl-11-phenylbenzo[b][1]benzazepine is CCCCc1ccccc1/C=C\c1cc(-c2ccc3c(c2)C=Cc2cc(C4=CCCC=C4)ccc2N3c2ccccc2)ccc1C.
What is the InChIKey of 3-[3-[(Z)-2-(2-butylphenyl)ethenyl]-4-methylphenyl]-8-cyclohexa-1,5-dien-1-yl-11-phenylbenzo[b][1]benzazepine?
The InChIKey is VEEKZEAWOMKISD-FCQUAONHSA-N. The full InChI is InChI=1S/C45H41N/c1-3-4-13-34-16-11-12-17-36(34)22-23-37-30-39(21-20-33(37)2)40-27-29-45-42(32-40)25-24-41-31-38(35-14-7-5-8-15-35)26-28-44(41)46(45)43-18-9-6-10-19-43/h6-7,9-12,14-32H,3-5,8,13H2,1-2H3/b23-22-.
What are the key properties of 3-[3-[(Z)-2-(2-butylphenyl)ethenyl]-4-methylphenyl]-8-cyclohexa-1,5-dien-1-yl-11-phenylbenzo[b][1]benzazepine?
3-[3-[(Z)-2-(2-butylphenyl)ethenyl]-4-methylphenyl]-8-cyclohexa-1,5-dien-1-yl-11-phenylbenzo[b][1]benzazepine has a molecular weight of 595.83 g/mol, XLogP of 12.86, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(Z)-2-(2-butylphenyl)ethenyl]-4-methylphenyl]-8-cyclohexa-1,5-dien-1-yl-11-phenylbenzo[b][1]benzazepine is sourced from PubChem (CID 144907788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).