About 3-[4-[4-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
3-[4-[4-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129063103) has the molecular formula C55H36N2S
and a molecular weight of 756.97 g/mol. Its IUPAC name is 3-[4-[4-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine.
Molecular Properties
| Compound Name | 3-[4-[4-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine |
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| PubChem CID | 129063103 |
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| Molecular Formula | C55H36N2S |
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| Molecular Weight | 756.97 g/mol |
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| Exact Mass | 756.26 |
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| IUPAC Name | 3-[4-[4-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine |
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| SMILES | CC1(C)c2cc(-c3ccc(-c4ccc(-c5cnc6c7ccccc7c7ccccc7c6n5)cc4)cc3)ccc2-c2ccc(-c3cccc4c3sc3ccccc34)cc21 |
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| InChI | InChI=1S/C55H36N2S/c1-55(2)48-30-37(26-28-42(48)43-29-27-38(31-49(43)55)39-15-9-16-47-44-12-7-8-17-51(44)58-54(39)47)35-20-18-33(19-21-35)34-22-24-36(25-23-34)50-32-56-52-45-13-5-3-10-40(45)41-11-4-6-14-46(41)53(52)57-50/h3-32H,1-2H3 |
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| InChIKey | POSKZLFZUFMSPH-UHFFFAOYSA-N |
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| XLogP | 15.28 |
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| TPSA | 25.78 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 756.97 |
| LogP ≤ 5 | 15.28 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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-[4-[4-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[4-[4-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 129063103) is 3-[4-[4-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[4-[4-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[4-[4-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine is CC1(C)c2cc(-c3ccc(-c4ccc(-c5cnc6c7ccccc7c7ccccc7c6n5)cc4)cc3)ccc2-c2ccc(-c3cccc4c3sc3ccccc34)cc21.
What is the InChIKey of 3-[4-[4-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is POSKZLFZUFMSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N2S/c1-55(2)48-30-37(26-28-42(48)43-29-27-38(31-49(43)55)39-15-9-16-47-44-12-7-8-17-51(44)58-54(39)47)35-20-18-33(19-21-35)34-22-24-36(25-23-34)50-32-56-52-45-13-5-3-10-40(45)41-11-4-6-14-46(41)53(52)57-50/h3-32H,1-2H3.
What are the key properties of 3-[4-[4-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?
3-[4-[4-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 756.97 g/mol, XLogP of 15.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).