About 2-[3-methyl-4-[4-(4-phenylphenyl)quinazolin-2-yl]cyclohexa-1,5-dien-1-yl]-7-phenylbenzo[b][1,10]phenanthroline
2-[3-methyl-4-[4-(4-phenylphenyl)quinazolin-2-yl]cyclohexa-1,5-dien-1-yl]-7-phenylbenzo[b][1,10]phenanthroline (PubChem CID 134559501) has the molecular formula C49H34N4
and a molecular weight of 678.84 g/mol. Its IUPAC name is 2-[3-methyl-4-[4-(4-phenylphenyl)quinazolin-2-yl]cyclohexa-1,5-dien-1-yl]-7-phenylbenzo[b][1,10]phenanthroline.
Molecular Properties
| Compound Name | 2-[3-methyl-4-[4-(4-phenylphenyl)quinazolin-2-yl]cyclohexa-1,5-dien-1-yl]-7-phenylbenzo[b][1,10]phenanthroline |
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| PubChem CID | 134559501 |
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| Molecular Formula | C49H34N4 |
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| Molecular Weight | 678.84 g/mol |
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| Exact Mass | 678.28 |
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| IUPAC Name | 2-[3-methyl-4-[4-(4-phenylphenyl)quinazolin-2-yl]cyclohexa-1,5-dien-1-yl]-7-phenylbenzo[b][1,10]phenanthroline |
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| SMILES | CC1C=C(c2ccc3ccc4c(-c5ccccc5)c5ccccc5nc4c3n2)C=CC1c1nc(-c2ccc(-c3ccccc3)cc2)c2ccccc2n1 |
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| InChI | InChI=1S/C49H34N4/c1-31-30-37(42-29-26-36-24-28-41-45(34-14-6-3-7-15-34)39-16-8-10-18-43(39)51-48(41)47(36)50-42)25-27-38(31)49-52-44-19-11-9-17-40(44)46(53-49)35-22-20-33(21-23-35)32-12-4-2-5-13-32/h2-31,38H,1H3 |
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| InChIKey | XQJFVVNERKPDFT-UHFFFAOYSA-N |
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| XLogP | 12.25 |
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| TPSA | 51.56 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 678.84 |
| LogP ≤ 5 | 12.25 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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 2-[3-methyl-4-[4-(4-phenylphenyl)quinazolin-2-yl]cyclohexa-1,5-dien-1-yl]-7-phenylbenzo[b][1,10]phenanthroline?
The IUPAC name of 2-[3-methyl-4-[4-(4-phenylphenyl)quinazolin-2-yl]cyclohexa-1,5-dien-1-yl]-7-phenylbenzo[b][1,10]phenanthroline (CID 134559501) is 2-[3-methyl-4-[4-(4-phenylphenyl)quinazolin-2-yl]cyclohexa-1,5-dien-1-yl]-7-phenylbenzo[b][1,10]phenanthroline.
What is the SMILES notation for 2-[3-methyl-4-[4-(4-phenylphenyl)quinazolin-2-yl]cyclohexa-1,5-dien-1-yl]-7-phenylbenzo[b][1,10]phenanthroline?
The canonical SMILES for 2-[3-methyl-4-[4-(4-phenylphenyl)quinazolin-2-yl]cyclohexa-1,5-dien-1-yl]-7-phenylbenzo[b][1,10]phenanthroline is CC1C=C(c2ccc3ccc4c(-c5ccccc5)c5ccccc5nc4c3n2)C=CC1c1nc(-c2ccc(-c3ccccc3)cc2)c2ccccc2n1.
What is the InChIKey of 2-[3-methyl-4-[4-(4-phenylphenyl)quinazolin-2-yl]cyclohexa-1,5-dien-1-yl]-7-phenylbenzo[b][1,10]phenanthroline?
The InChIKey is XQJFVVNERKPDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N4/c1-31-30-37(42-29-26-36-24-28-41-45(34-14-6-3-7-15-34)39-16-8-10-18-43(39)51-48(41)47(36)50-42)25-27-38(31)49-52-44-19-11-9-17-40(44)46(53-49)35-22-20-33(21-23-35)32-12-4-2-5-13-32/h2-31,38H,1H3.
What are the key properties of 2-[3-methyl-4-[4-(4-phenylphenyl)quinazolin-2-yl]cyclohexa-1,5-dien-1-yl]-7-phenylbenzo[b][1,10]phenanthroline?
2-[3-methyl-4-[4-(4-phenylphenyl)quinazolin-2-yl]cyclohexa-1,5-dien-1-yl]-7-phenylbenzo[b][1,10]phenanthroline has a molecular weight of 678.84 g/mol, XLogP of 12.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-[4-(4-phenylphenyl)quinazolin-2-yl]cyclohexa-1,5-dien-1-yl]-7-phenylbenzo[b][1,10]phenanthroline is sourced from PubChem (CID 134559501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).