About 3-phenyl-2-[4-[3-(3-phenylphenanthro[9,10-d]imidazol-2-yl)carbazol-9-yl]phenyl]phenanthro[9,10-d]imidazole
3-phenyl-2-[4-[3-(3-phenylphenanthro[9,10-d]imidazol-2-yl)carbazol-9-yl]phenyl]phenanthro[9,10-d]imidazole (PubChem CID 102201970) has the molecular formula C60H37N5
and a molecular weight of 827.99 g/mol. Its IUPAC name is 3-phenyl-2-[4-[3-(3-phenylphenanthro[9,10-d]imidazol-2-yl)carbazol-9-yl]phenyl]phenanthro[9,10-d]imidazole.
Molecular Properties
| Compound Name | 3-phenyl-2-[4-[3-(3-phenylphenanthro[9,10-d]imidazol-2-yl)carbazol-9-yl]phenyl]phenanthro[9,10-d]imidazole |
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| PubChem CID | 102201970 |
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| Molecular Formula | C60H37N5 |
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| Molecular Weight | 827.99 g/mol |
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| Exact Mass | 827.30 |
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| IUPAC Name | 3-phenyl-2-[4-[3-(3-phenylphenanthro[9,10-d]imidazol-2-yl)carbazol-9-yl]phenyl]phenanthro[9,10-d]imidazole |
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| SMILES | c1ccc(-n2c(-c3ccc(-n4c5ccccc5c5cc(-c6nc7c8ccccc8c8ccccc8c7n6-c6ccccc6)ccc54)cc3)nc3c4ccccc4c4ccccc4c32)cc1 |
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| InChI | InChI=1S/C60H37N5/c1-3-17-40(18-4-1)64-57-50-28-13-9-23-45(50)43-21-7-11-26-48(43)55(57)61-59(64)38-31-34-42(35-32-38)63-53-30-16-15-25-47(53)52-37-39(33-36-54(52)63)60-62-56-49-27-12-8-22-44(49)46-24-10-14-29-51(46)58(56)65(60)41-19-5-2-6-20-41/h1-37H |
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| InChIKey | BIRUTUZQUVCYSZ-UHFFFAOYSA-N |
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| XLogP | 15.41 |
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| TPSA | 40.57 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 65 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 827.99 |
| LogP ≤ 5 | 15.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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-[3-(3-phenylphenanthro[9,10-d]imidazol-2-yl)carbazol-9-yl]phenyl]phenanthro[9,10-d]imidazole?
The IUPAC name of 3-phenyl-2-[4-[3-(3-phenylphenanthro[9,10-d]imidazol-2-yl)carbazol-9-yl]phenyl]phenanthro[9,10-d]imidazole (CID 102201970) is 3-phenyl-2-[4-[3-(3-phenylphenanthro[9,10-d]imidazol-2-yl)carbazol-9-yl]phenyl]phenanthro[9,10-d]imidazole.
What is the SMILES notation for 3-phenyl-2-[4-[3-(3-phenylphenanthro[9,10-d]imidazol-2-yl)carbazol-9-yl]phenyl]phenanthro[9,10-d]imidazole?
The canonical SMILES for 3-phenyl-2-[4-[3-(3-phenylphenanthro[9,10-d]imidazol-2-yl)carbazol-9-yl]phenyl]phenanthro[9,10-d]imidazole is c1ccc(-n2c(-c3ccc(-n4c5ccccc5c5cc(-c6nc7c8ccccc8c8ccccc8c7n6-c6ccccc6)ccc54)cc3)nc3c4ccccc4c4ccccc4c32)cc1.
What is the InChIKey of 3-phenyl-2-[4-[3-(3-phenylphenanthro[9,10-d]imidazol-2-yl)carbazol-9-yl]phenyl]phenanthro[9,10-d]imidazole?
The InChIKey is BIRUTUZQUVCYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H37N5/c1-3-17-40(18-4-1)64-57-50-28-13-9-23-45(50)43-21-7-11-26-48(43)55(57)61-59(64)38-31-34-42(35-32-38)63-53-30-16-15-25-47(53)52-37-39(33-36-54(52)63)60-62-56-49-27-12-8-22-44(49)46-24-10-14-29-51(46)58(56)65(60)41-19-5-2-6-20-41/h1-37H.
What are the key properties of 3-phenyl-2-[4-[3-(3-phenylphenanthro[9,10-d]imidazol-2-yl)carbazol-9-yl]phenyl]phenanthro[9,10-d]imidazole?
3-phenyl-2-[4-[3-(3-phenylphenanthro[9,10-d]imidazol-2-yl)carbazol-9-yl]phenyl]phenanthro[9,10-d]imidazole has a molecular weight of 827.99 g/mol, XLogP of 15.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[4-[3-(3-phenylphenanthro[9,10-d]imidazol-2-yl)carbazol-9-yl]phenyl]phenanthro[9,10-d]imidazole is sourced from PubChem (CID 102201970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).