About anthracene;benzene;1,12g-dihydrocoronene;naphthalene;pyrene
anthracene;benzene;1,12g-dihydrocoronene;naphthalene;pyrene (PubChem CID 161485576) has the molecular formula C70H48
and a molecular weight of 889.15 g/mol. Its IUPAC name is anthracene;benzene;1,12g-dihydrocoronene;naphthalene;pyrene.
Molecular Properties
| Compound Name | anthracene;benzene;1,12g-dihydrocoronene;naphthalene;pyrene |
|---|
| PubChem CID | 161485576 |
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| Molecular Formula | C70H48 |
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| Molecular Weight | 889.15 g/mol |
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| Exact Mass | 888.38 |
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| IUPAC Name | anthracene;benzene;1,12g-dihydrocoronene;naphthalene;pyrene |
|---|
| SMILES | C1=Cc2ccc3ccc4ccc5c6c4c3c2C2C1=CC=C(CC=5)C=62.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.c1ccccc1 |
|---|
| InChI | InChI=1S/C24H14.C16H10.C14H10.C10H8.C6H6/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-6-5-3-1/h1-11,22H,12H2;1-10H;1-10H;1-8H;1-6H |
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| InChIKey | WEXWDMPQESRCEB-UHFFFAOYSA-N |
|---|
| XLogP | 17.42 |
|---|
| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | |
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| Heavy Atoms | 70 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 889.15 |
| LogP ≤ 5 | 17.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of anthracene;benzene;1,12g-dihydrocoronene;naphthalene;pyrene?
The IUPAC name of anthracene;benzene;1,12g-dihydrocoronene;naphthalene;pyrene (CID 161485576) is anthracene;benzene;1,12g-dihydrocoronene;naphthalene;pyrene.
What is the SMILES notation for anthracene;benzene;1,12g-dihydrocoronene;naphthalene;pyrene?
The canonical SMILES for anthracene;benzene;1,12g-dihydrocoronene;naphthalene;pyrene is C1=Cc2ccc3ccc4ccc5c6c4c3c2C2C1=CC=C(CC=5)C=62.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.c1ccccc1.
What is the InChIKey of anthracene;benzene;1,12g-dihydrocoronene;naphthalene;pyrene?
The InChIKey is WEXWDMPQESRCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14.C16H10.C14H10.C10H8.C6H6/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-6-5-3-1/h1-11,22H,12H2;1-10H;1-10H;1-8H;1-6H.
What are the key properties of anthracene;benzene;1,12g-dihydrocoronene;naphthalene;pyrene?
anthracene;benzene;1,12g-dihydrocoronene;naphthalene;pyrene has a molecular weight of 889.15 g/mol, XLogP of 17.42, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene;benzene;1,12g-dihydrocoronene;naphthalene;pyrene is sourced from PubChem (CID 161485576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).