About 2-[6-chloro-9-(2-pyridin-4-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
2-[6-chloro-9-(2-pyridin-4-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 11583832) has the molecular formula C30H14ClN5
and a molecular weight of 479.93 g/mol. Its IUPAC name is 2-[6-chloro-9-(2-pyridin-4-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile.
Molecular Properties
| Compound Name | 2-[6-chloro-9-(2-pyridin-4-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile |
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| PubChem CID | 11583832 |
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| Molecular Formula | C30H14ClN5 |
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| Molecular Weight | 479.93 g/mol |
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| Exact Mass | 479.09 |
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| IUPAC Name | 2-[6-chloro-9-(2-pyridin-4-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile |
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| SMILES | N#Cc1cccc(C#N)c1-c1nc2c3ccc(Cl)cc3c3cc(C#Cc4ccncc4)ccc3c2[nH]1 |
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| InChI | InChI=1S/C30H14ClN5/c31-22-7-9-24-26(15-22)25-14-19(5-4-18-10-12-34-13-11-18)6-8-23(25)28-29(24)36-30(35-28)27-20(16-32)2-1-3-21(27)17-33/h1-3,6-15H,(H,35,36) |
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| InChIKey | WXGJRTYQVRFUOF-UHFFFAOYSA-N |
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| XLogP | 6.73 |
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| TPSA | 89.15 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 1 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 479.93 |
| LogP ≤ 5 | 6.73 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[6-chloro-9-(2-pyridin-4-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[6-chloro-9-(2-pyridin-4-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile (CID 11583832) is 2-[6-chloro-9-(2-pyridin-4-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[6-chloro-9-(2-pyridin-4-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[6-chloro-9-(2-pyridin-4-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile is N#Cc1cccc(C#N)c1-c1nc2c3ccc(Cl)cc3c3cc(C#Cc4ccncc4)ccc3c2[nH]1.
What is the InChIKey of 2-[6-chloro-9-(2-pyridin-4-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The InChIKey is WXGJRTYQVRFUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H14ClN5/c31-22-7-9-24-26(15-22)25-14-19(5-4-18-10-12-34-13-11-18)6-8-23(25)28-29(24)36-30(35-28)27-20(16-32)2-1-3-21(27)17-33/h1-3,6-15H,(H,35,36).
What are the key properties of 2-[6-chloro-9-(2-pyridin-4-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
2-[6-chloro-9-(2-pyridin-4-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 479.93 g/mol, XLogP of 6.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-9-(2-pyridin-4-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 11583832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).