About 5-[4-[2-(4-Phenanthren-2-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline
5-[4-[2-(4-Phenanthren-2-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline (PubChem CID 155018400) has the molecular formula C51H31N3S
and a molecular weight of 717.90 g/mol. Its IUPAC name is 5-[4-[2-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline.
Molecular Properties
| Compound Name | 5-[4-[2-(4-Phenanthren-2-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline |
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| PubChem CID | 155018400 |
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| Molecular Formula | C51H31N3S |
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| Molecular Weight | 717.90 g/mol |
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| Exact Mass | 717.22 |
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| IUPAC Name | 5-[4-[2-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline |
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| SMILES | C1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CC=C(C=C3)C4=CC5=C(C=C4)C6=CC=CC=C6C=C5)C7=CC=C(C=C7)C8=NC9=C(C1=CC=CC=C18)C1=CC=CC=C1S9 |
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| InChI | InChI=1S/C51H31N3S/c1-2-11-34(12-3-1)45-31-46(35-21-23-36(24-22-35)49-43-15-7-6-14-42(43)48-44-16-8-9-17-47(44)55-51(48)54-49)53-50(52-45)37-25-18-32(19-26-37)38-28-29-41-39(30-38)27-20-33-10-4-5-13-40(33)41/h1-31H |
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| InChIKey | ICEJSEVQMFVTRN-UHFFFAOYSA-N |
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| XLogP | 13.80 |
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| TPSA | 66.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 55 |
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| Complexity | 1250 |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 717.90 |
| LogP ≤ 5 | 13.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[4-[2-(4-Phenanthren-2-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline?
The IUPAC name of 5-[4-[2-(4-Phenanthren-2-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline (CID 155018400) is 5-[4-[2-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline.
What is the SMILES notation for 5-[4-[2-(4-Phenanthren-2-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline?
The canonical SMILES for 5-[4-[2-(4-Phenanthren-2-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline is C1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CC=C(C=C3)C4=CC5=C(C=C4)C6=CC=CC=C6C=C5)C7=CC=C(C=C7)C8=NC9=C(C1=CC=CC=C18)C1=CC=CC=C1S9.
What is the InChIKey of 5-[4-[2-(4-Phenanthren-2-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline?
The InChIKey is ICEJSEVQMFVTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3S/c1-2-11-34(12-3-1)45-31-46(35-21-23-36(24-22-35)49-43-15-7-6-14-42(43)48-44-16-8-9-17-47(44)55-51(48)54-49)53-50(52-45)37-25-18-32(19-26-37)38-28-29-41-39(30-38)27-20-33-10-4-5-13-40(33)41/h1-31H.
What are the key properties of 5-[4-[2-(4-Phenanthren-2-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline?
5-[4-[2-(4-Phenanthren-2-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline has a molecular weight of 717.90 g/mol, XLogP of 13.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(4-Phenanthren-2-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline is sourced from PubChem (CID 155018400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).