About 9-[4-(4-pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)-2,5-bis(trifluoromethyl)phenyl]pyrido[3,4-b]indole
9-[4-(4-pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)-2,5-bis(trifluoromethyl)phenyl]pyrido[3,4-b]indole (PubChem CID 58202911) has the molecular formula C45H24F6N4
and a molecular weight of 734.70 g/mol. Its IUPAC name is 9-[4-(4-pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)-2,5-bis(trifluoromethyl)phenyl]pyrido[3,4-b]indole.
Molecular Properties
| Compound Name | 9-[4-(4-pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)-2,5-bis(trifluoromethyl)phenyl]pyrido[3,4-b]indole |
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| PubChem CID | 58202911 |
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| Molecular Formula | C45H24F6N4 |
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| Molecular Weight | 734.70 g/mol |
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| Exact Mass | 734.19 |
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| IUPAC Name | 9-[4-(4-pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)-2,5-bis(trifluoromethyl)phenyl]pyrido[3,4-b]indole |
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| SMILES | FC(F)(F)c1cc(-n2c3ccccc3c3ccncc32)c(C(F)(F)F)cc1-c1cc(-c2ccc3ccc4cccc5ccc2c3c45)cc(-c2ccccn2)n1 |
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| InChI | InChI=1S/C45H24F6N4/c46-44(47,48)34-23-40(55-39-10-2-1-8-30(39)31-17-19-52-24-41(31)55)35(45(49,50)51)22-33(34)37-20-28(21-38(54-37)36-9-3-4-18-53-36)29-15-13-27-12-11-25-6-5-7-26-14-16-32(29)43(27)42(25)26/h1-24H |
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| InChIKey | DUBYVACIPFRJPE-UHFFFAOYSA-N |
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| XLogP | 12.90 |
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| TPSA | 43.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 55 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 734.70 |
| LogP ≤ 5 | 12.90 |
| 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 9-[4-(4-pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)-2,5-bis(trifluoromethyl)phenyl]pyrido[3,4-b]indole?
The IUPAC name of 9-[4-(4-pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)-2,5-bis(trifluoromethyl)phenyl]pyrido[3,4-b]indole (CID 58202911) is 9-[4-(4-pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)-2,5-bis(trifluoromethyl)phenyl]pyrido[3,4-b]indole.
What is the SMILES notation for 9-[4-(4-pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)-2,5-bis(trifluoromethyl)phenyl]pyrido[3,4-b]indole?
The canonical SMILES for 9-[4-(4-pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)-2,5-bis(trifluoromethyl)phenyl]pyrido[3,4-b]indole is FC(F)(F)c1cc(-n2c3ccccc3c3ccncc32)c(C(F)(F)F)cc1-c1cc(-c2ccc3ccc4cccc5ccc2c3c45)cc(-c2ccccn2)n1.
What is the InChIKey of 9-[4-(4-pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)-2,5-bis(trifluoromethyl)phenyl]pyrido[3,4-b]indole?
The InChIKey is DUBYVACIPFRJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H24F6N4/c46-44(47,48)34-23-40(55-39-10-2-1-8-30(39)31-17-19-52-24-41(31)55)35(45(49,50)51)22-33(34)37-20-28(21-38(54-37)36-9-3-4-18-53-36)29-15-13-27-12-11-25-6-5-7-26-14-16-32(29)43(27)42(25)26/h1-24H.
What are the key properties of 9-[4-(4-pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)-2,5-bis(trifluoromethyl)phenyl]pyrido[3,4-b]indole?
9-[4-(4-pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)-2,5-bis(trifluoromethyl)phenyl]pyrido[3,4-b]indole has a molecular weight of 734.70 g/mol, XLogP of 12.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4-pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)-2,5-bis(trifluoromethyl)phenyl]pyrido[3,4-b]indole is sourced from PubChem (CID 58202911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).