About 3-phenyl-2-[4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]phenanthro[9,10-d]imidazole
3-phenyl-2-[4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]phenanthro[9,10-d]imidazole (PubChem CID 139194282) has the molecular formula C108H68N8
and a molecular weight of 1477.79 g/mol. Its IUPAC name is 3-phenyl-2-[4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]phenanthro[9,10-d]imidazole.
Molecular Properties
| Compound Name | 3-phenyl-2-[4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]phenanthro[9,10-d]imidazole |
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| PubChem CID | 139194282 |
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| Molecular Formula | C108H68N8 |
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| Molecular Weight | 1477.79 g/mol |
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| Exact Mass | 1476.56 |
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| IUPAC Name | 3-phenyl-2-[4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]phenanthro[9,10-d]imidazole |
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| SMILES | c1ccc(-n2c(-c3ccc(-c4ccc(-c5nc6c7ccccc7c7ccccc7c6n5-c5ccccc5)cc4)cc3)nc3c4ccccc4c4ccccc4c32)cc1.c1ccc(-n2c(-c3ccc(-c4ccc(-c5nc6c7ccccc7c7ccccc7c6n5-c5ccccc5)cc4)cc3)nc3c4ccccc4c4ccccc4c32)cc1 |
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| InChI | InChI=1S/2C54H34N4/c2*1-3-15-39(16-4-1)57-51-47-25-13-9-21-43(47)41-19-7-11-23-45(41)49(51)55-53(57)37-31-27-35(28-32-37)36-29-33-38(34-30-36)54-56-50-46-24-12-8-20-42(46)44-22-10-14-26-48(44)52(50)58(54)40-17-5-2-6-18-40/h2*1-34H |
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| InChIKey | FCIIQBNBTKFMTM-UHFFFAOYSA-N |
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| XLogP | 27.96 |
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| TPSA | 71.28 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 116 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1477.79 |
| LogP ≤ 5 | 27.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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 3-phenyl-2-[4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]phenanthro[9,10-d]imidazole?
The IUPAC name of 3-phenyl-2-[4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]phenanthro[9,10-d]imidazole (CID 139194282) is 3-phenyl-2-[4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]phenanthro[9,10-d]imidazole.
What is the SMILES notation for 3-phenyl-2-[4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]phenanthro[9,10-d]imidazole?
The canonical SMILES for 3-phenyl-2-[4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]phenanthro[9,10-d]imidazole is c1ccc(-n2c(-c3ccc(-c4ccc(-c5nc6c7ccccc7c7ccccc7c6n5-c5ccccc5)cc4)cc3)nc3c4ccccc4c4ccccc4c32)cc1.c1ccc(-n2c(-c3ccc(-c4ccc(-c5nc6c7ccccc7c7ccccc7c6n5-c5ccccc5)cc4)cc3)nc3c4ccccc4c4ccccc4c32)cc1.
What is the InChIKey of 3-phenyl-2-[4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]phenanthro[9,10-d]imidazole?
The InChIKey is FCIIQBNBTKFMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C54H34N4/c2*1-3-15-39(16-4-1)57-51-47-25-13-9-21-43(47)41-19-7-11-23-45(41)49(51)55-53(57)37-31-27-35(28-32-37)36-29-33-38(34-30-36)54-56-50-46-24-12-8-20-42(46)44-22-10-14-26-48(44)52(50)58(54)40-17-5-2-6-18-40/h2*1-34H.
What are the key properties of 3-phenyl-2-[4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]phenanthro[9,10-d]imidazole?
3-phenyl-2-[4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]phenanthro[9,10-d]imidazole has a molecular weight of 1477.79 g/mol, XLogP of 27.96, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]phenanthro[9,10-d]imidazole is sourced from PubChem (CID 139194282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).