About 2-[10-[9,9-dimethyl-7-[10-(5-methyl-2-pyridinyl)anthracen-9-yl]fluoren-2-yl]anthracen-9-yl]-5-methylpyridine
2-[10-[9,9-dimethyl-7-[10-(5-methyl-2-pyridinyl)anthracen-9-yl]fluoren-2-yl]anthracen-9-yl]-5-methylpyridine (PubChem CID 20822122) has the molecular formula C55H40N2
and a molecular weight of 728.94 g/mol. Its IUPAC name is 2-[10-[9,9-dimethyl-7-[10-(5-methyl-2-pyridinyl)anthracen-9-yl]fluoren-2-yl]anthracen-9-yl]-5-methylpyridine.
Molecular Properties
| Compound Name | 2-[10-[9,9-dimethyl-7-[10-(5-methyl-2-pyridinyl)anthracen-9-yl]fluoren-2-yl]anthracen-9-yl]-5-methylpyridine |
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| PubChem CID | 20822122 |
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| Molecular Formula | C55H40N2 |
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| Molecular Weight | 728.94 g/mol |
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| Exact Mass | 728.32 |
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| IUPAC Name | 2-[10-[9,9-dimethyl-7-[10-(5-methyl-2-pyridinyl)anthracen-9-yl]fluoren-2-yl]anthracen-9-yl]-5-methylpyridine |
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| SMILES | Cc1ccc(-c2c3ccccc3c(-c3ccc4c(c3)C(C)(C)c3cc(-c5c6ccccc6c(-c6ccc(C)cn6)c6ccccc56)ccc3-4)c3ccccc23)nc1 |
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| InChI | InChI=1S/C55H40N2/c1-33-21-27-49(56-31-33)53-43-17-9-5-13-39(43)51(40-14-6-10-18-44(40)53)35-23-25-37-38-26-24-36(30-48(38)55(3,4)47(37)29-35)52-41-15-7-11-19-45(41)54(46-20-12-8-16-42(46)52)50-28-22-34(2)32-57-50/h5-32H,1-4H3 |
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| InChIKey | GHVCZDCAOZTVQC-UHFFFAOYSA-N |
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| XLogP | 14.68 |
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| TPSA | 25.78 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 57 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 728.94 |
| LogP ≤ 5 | 14.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[10-[9,9-dimethyl-7-[10-(5-methyl-2-pyridinyl)anthracen-9-yl]fluoren-2-yl]anthracen-9-yl]-5-methylpyridine?
The IUPAC name of 2-[10-[9,9-dimethyl-7-[10-(5-methyl-2-pyridinyl)anthracen-9-yl]fluoren-2-yl]anthracen-9-yl]-5-methylpyridine (CID 20822122) is 2-[10-[9,9-dimethyl-7-[10-(5-methyl-2-pyridinyl)anthracen-9-yl]fluoren-2-yl]anthracen-9-yl]-5-methylpyridine.
What is the SMILES notation for 2-[10-[9,9-dimethyl-7-[10-(5-methyl-2-pyridinyl)anthracen-9-yl]fluoren-2-yl]anthracen-9-yl]-5-methylpyridine?
The canonical SMILES for 2-[10-[9,9-dimethyl-7-[10-(5-methyl-2-pyridinyl)anthracen-9-yl]fluoren-2-yl]anthracen-9-yl]-5-methylpyridine is Cc1ccc(-c2c3ccccc3c(-c3ccc4c(c3)C(C)(C)c3cc(-c5c6ccccc6c(-c6ccc(C)cn6)c6ccccc56)ccc3-4)c3ccccc23)nc1.
What is the InChIKey of 2-[10-[9,9-dimethyl-7-[10-(5-methyl-2-pyridinyl)anthracen-9-yl]fluoren-2-yl]anthracen-9-yl]-5-methylpyridine?
The InChIKey is GHVCZDCAOZTVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40N2/c1-33-21-27-49(56-31-33)53-43-17-9-5-13-39(43)51(40-14-6-10-18-44(40)53)35-23-25-37-38-26-24-36(30-48(38)55(3,4)47(37)29-35)52-41-15-7-11-19-45(41)54(46-20-12-8-16-42(46)52)50-28-22-34(2)32-57-50/h5-32H,1-4H3.
What are the key properties of 2-[10-[9,9-dimethyl-7-[10-(5-methyl-2-pyridinyl)anthracen-9-yl]fluoren-2-yl]anthracen-9-yl]-5-methylpyridine?
2-[10-[9,9-dimethyl-7-[10-(5-methyl-2-pyridinyl)anthracen-9-yl]fluoren-2-yl]anthracen-9-yl]-5-methylpyridine has a molecular weight of 728.94 g/mol, XLogP of 14.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[9,9-dimethyl-7-[10-(5-methyl-2-pyridinyl)anthracen-9-yl]fluoren-2-yl]anthracen-9-yl]-5-methylpyridine is sourced from PubChem (CID 20822122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).