About 1-[6-[2-cyclohexa-1,3-dien-1-yl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]ethyl N-methylbenzenecarboximidate
1-[6-[2-cyclohexa-1,3-dien-1-yl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]ethyl N-methylbenzenecarboximidate (PubChem CID 155470542) has the molecular formula C42H35N3O
and a molecular weight of 597.76 g/mol. Its IUPAC name is 1-[6-[2-cyclohexa-1,3-dien-1-yl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]ethyl N-methylbenzenecarboximidate.
Molecular Properties
| Compound Name | 1-[6-[2-cyclohexa-1,3-dien-1-yl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]ethyl N-methylbenzenecarboximidate |
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| PubChem CID | 155470542 |
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| Molecular Formula | C42H35N3O |
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| Molecular Weight | 597.76 g/mol |
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| Exact Mass | 597.28 |
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| IUPAC Name | 1-[6-[2-cyclohexa-1,3-dien-1-yl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]ethyl N-methylbenzenecarboximidate |
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| SMILES | C/N=C(/OC(C)c1ccc2cc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(C4=CC=CCC4)n3)ccc2c1)c1ccccc1 |
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| InChI | InChI=1S/C42H35N3O/c1-29(46-42(43-2)32-17-10-5-11-18-32)33-21-22-36-27-38(24-23-35(36)25-33)40-28-39(44-41(45-40)31-15-8-4-9-16-31)37-20-12-19-34(26-37)30-13-6-3-7-14-30/h3-8,10-15,17-29H,9,16H2,1-2H3/b43-42+ |
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| InChIKey | PTQQRULMFNNYMI-HBSCQBRPSA-N |
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| XLogP | 10.52 |
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| TPSA | 47.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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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 | 597.76 |
| LogP ≤ 5 | 10.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[6-[2-cyclohexa-1,3-dien-1-yl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]ethyl N-methylbenzenecarboximidate?
The IUPAC name of 1-[6-[2-cyclohexa-1,3-dien-1-yl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]ethyl N-methylbenzenecarboximidate (CID 155470542) is 1-[6-[2-cyclohexa-1,3-dien-1-yl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]ethyl N-methylbenzenecarboximidate.
What is the SMILES notation for 1-[6-[2-cyclohexa-1,3-dien-1-yl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]ethyl N-methylbenzenecarboximidate?
The canonical SMILES for 1-[6-[2-cyclohexa-1,3-dien-1-yl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]ethyl N-methylbenzenecarboximidate is C/N=C(/OC(C)c1ccc2cc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(C4=CC=CCC4)n3)ccc2c1)c1ccccc1.
What is the InChIKey of 1-[6-[2-cyclohexa-1,3-dien-1-yl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]ethyl N-methylbenzenecarboximidate?
The InChIKey is PTQQRULMFNNYMI-HBSCQBRPSA-N. The full InChI is InChI=1S/C42H35N3O/c1-29(46-42(43-2)32-17-10-5-11-18-32)33-21-22-36-27-38(24-23-35(36)25-33)40-28-39(44-41(45-40)31-15-8-4-9-16-31)37-20-12-19-34(26-37)30-13-6-3-7-14-30/h3-8,10-15,17-29H,9,16H2,1-2H3/b43-42+.
What are the key properties of 1-[6-[2-cyclohexa-1,3-dien-1-yl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]ethyl N-methylbenzenecarboximidate?
1-[6-[2-cyclohexa-1,3-dien-1-yl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]ethyl N-methylbenzenecarboximidate has a molecular weight of 597.76 g/mol, XLogP of 10.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-cyclohexa-1,3-dien-1-yl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]ethyl N-methylbenzenecarboximidate is sourced from PubChem (CID 155470542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).