About 9-naphthalen-1-yl-2-[4-[2-[4-(9-naphthalen-1-ylbenzo[h]quinolin-2-yl)phenyl]phenyl]phenyl]benzo[h]quinoline
9-naphthalen-1-yl-2-[4-[2-[4-(9-naphthalen-1-ylbenzo[h]quinolin-2-yl)phenyl]phenyl]phenyl]benzo[h]quinoline (PubChem CID 59010410) has the molecular formula C64H40N2
and a molecular weight of 837.04 g/mol. Its IUPAC name is 9-naphthalen-1-yl-2-[4-[2-[4-(9-naphthalen-1-ylbenzo[h]quinolin-2-yl)phenyl]phenyl]phenyl]benzo[h]quinoline.
Molecular Properties
| Compound Name | 9-naphthalen-1-yl-2-[4-[2-[4-(9-naphthalen-1-ylbenzo[h]quinolin-2-yl)phenyl]phenyl]phenyl]benzo[h]quinoline |
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| PubChem CID | 59010410 |
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| Molecular Formula | C64H40N2 |
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| Molecular Weight | 837.04 g/mol |
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| Exact Mass | 836.32 |
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| IUPAC Name | 9-naphthalen-1-yl-2-[4-[2-[4-(9-naphthalen-1-ylbenzo[h]quinolin-2-yl)phenyl]phenyl]phenyl]benzo[h]quinoline |
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| SMILES | c1ccc(-c2ccc(-c3ccc4ccc5ccc(-c6cccc7ccccc67)cc5c4n3)cc2)c(-c2ccc(-c3ccc4ccc5ccc(-c6cccc7ccccc67)cc5c4n3)cc2)c1 |
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| InChI | InChI=1S/C64H40N2/c1-3-13-53-41(9-1)11-7-17-57(53)51-33-25-45-23-31-49-35-37-61(65-63(49)59(45)39-51)47-27-19-43(20-28-47)55-15-5-6-16-56(55)44-21-29-48(30-22-44)62-38-36-50-32-24-46-26-34-52(40-60(46)64(50)66-62)58-18-8-12-42-10-2-4-14-54(42)58/h1-40H |
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| InChIKey | NRNGIKJTCOHIQB-UHFFFAOYSA-N |
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| XLogP | 17.40 |
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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 | 6 |
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| Heavy Atoms | 66 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 837.04 |
| LogP ≤ 5 | 17.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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-naphthalen-1-yl-2-[4-[2-[4-(9-naphthalen-1-ylbenzo[h]quinolin-2-yl)phenyl]phenyl]phenyl]benzo[h]quinoline?
The IUPAC name of 9-naphthalen-1-yl-2-[4-[2-[4-(9-naphthalen-1-ylbenzo[h]quinolin-2-yl)phenyl]phenyl]phenyl]benzo[h]quinoline (CID 59010410) is 9-naphthalen-1-yl-2-[4-[2-[4-(9-naphthalen-1-ylbenzo[h]quinolin-2-yl)phenyl]phenyl]phenyl]benzo[h]quinoline.
What is the SMILES notation for 9-naphthalen-1-yl-2-[4-[2-[4-(9-naphthalen-1-ylbenzo[h]quinolin-2-yl)phenyl]phenyl]phenyl]benzo[h]quinoline?
The canonical SMILES for 9-naphthalen-1-yl-2-[4-[2-[4-(9-naphthalen-1-ylbenzo[h]quinolin-2-yl)phenyl]phenyl]phenyl]benzo[h]quinoline is c1ccc(-c2ccc(-c3ccc4ccc5ccc(-c6cccc7ccccc67)cc5c4n3)cc2)c(-c2ccc(-c3ccc4ccc5ccc(-c6cccc7ccccc67)cc5c4n3)cc2)c1.
What is the InChIKey of 9-naphthalen-1-yl-2-[4-[2-[4-(9-naphthalen-1-ylbenzo[h]quinolin-2-yl)phenyl]phenyl]phenyl]benzo[h]quinoline?
The InChIKey is NRNGIKJTCOHIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N2/c1-3-13-53-41(9-1)11-7-17-57(53)51-33-25-45-23-31-49-35-37-61(65-63(49)59(45)39-51)47-27-19-43(20-28-47)55-15-5-6-16-56(55)44-21-29-48(30-22-44)62-38-36-50-32-24-46-26-34-52(40-60(46)64(50)66-62)58-18-8-12-42-10-2-4-14-54(42)58/h1-40H.
What are the key properties of 9-naphthalen-1-yl-2-[4-[2-[4-(9-naphthalen-1-ylbenzo[h]quinolin-2-yl)phenyl]phenyl]phenyl]benzo[h]quinoline?
9-naphthalen-1-yl-2-[4-[2-[4-(9-naphthalen-1-ylbenzo[h]quinolin-2-yl)phenyl]phenyl]phenyl]benzo[h]quinoline has a molecular weight of 837.04 g/mol, XLogP of 17.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-naphthalen-1-yl-2-[4-[2-[4-(9-naphthalen-1-ylbenzo[h]quinolin-2-yl)phenyl]phenyl]phenyl]benzo[h]quinoline is sourced from PubChem (CID 59010410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).