About 2-[3-[7-[9,9-dimethyl-7-(3-quinazolin-2-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]quinazoline
2-[3-[7-[9,9-dimethyl-7-(3-quinazolin-2-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]quinazoline (PubChem CID 58881145) has the molecular formula C58H42N4
and a molecular weight of 795.00 g/mol. Its IUPAC name is 2-[3-[7-[9,9-dimethyl-7-(3-quinazolin-2-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]quinazoline.
Molecular Properties
| Compound Name | 2-[3-[7-[9,9-dimethyl-7-(3-quinazolin-2-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]quinazoline |
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| PubChem CID | 58881145 |
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| Molecular Formula | C58H42N4 |
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| Molecular Weight | 795.00 g/mol |
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| Exact Mass | 794.34 |
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| IUPAC Name | 2-[3-[7-[9,9-dimethyl-7-(3-quinazolin-2-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]quinazoline |
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| SMILES | CC1(C)c2cc(-c3cccc(-c4ncc5ccccc5n4)c3)ccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5cccc(-c6ncc7ccccc7n6)c5)ccc3-4)cc21 |
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| InChI | InChI=1S/C58H42N4/c1-57(2)49-29-37(35-13-9-15-41(27-35)55-59-33-43-11-5-7-17-53(43)61-55)19-23-45(49)47-25-21-39(31-51(47)57)40-22-26-48-46-24-20-38(30-50(46)58(3,4)52(48)32-40)36-14-10-16-42(28-36)56-60-34-44-12-6-8-18-54(44)62-56/h5-34H,1-4H3 |
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| InChIKey | QIKVATZEKWXOSM-UHFFFAOYSA-N |
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| XLogP | 14.52 |
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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 | 62 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 795.00 |
| LogP ≤ 5 | 14.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[7-[9,9-dimethyl-7-(3-quinazolin-2-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]quinazoline?
The IUPAC name of 2-[3-[7-[9,9-dimethyl-7-(3-quinazolin-2-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]quinazoline (CID 58881145) is 2-[3-[7-[9,9-dimethyl-7-(3-quinazolin-2-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]quinazoline.
What is the SMILES notation for 2-[3-[7-[9,9-dimethyl-7-(3-quinazolin-2-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]quinazoline?
The canonical SMILES for 2-[3-[7-[9,9-dimethyl-7-(3-quinazolin-2-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]quinazoline is CC1(C)c2cc(-c3cccc(-c4ncc5ccccc5n4)c3)ccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5cccc(-c6ncc7ccccc7n6)c5)ccc3-4)cc21.
What is the InChIKey of 2-[3-[7-[9,9-dimethyl-7-(3-quinazolin-2-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]quinazoline?
The InChIKey is QIKVATZEKWXOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N4/c1-57(2)49-29-37(35-13-9-15-41(27-35)55-59-33-43-11-5-7-17-53(43)61-55)19-23-45(49)47-25-21-39(31-51(47)57)40-22-26-48-46-24-20-38(30-50(46)58(3,4)52(48)32-40)36-14-10-16-42(28-36)56-60-34-44-12-6-8-18-54(44)62-56/h5-34H,1-4H3.
What are the key properties of 2-[3-[7-[9,9-dimethyl-7-(3-quinazolin-2-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]quinazoline?
2-[3-[7-[9,9-dimethyl-7-(3-quinazolin-2-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]quinazoline has a molecular weight of 795.00 g/mol, XLogP of 14.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[7-[9,9-dimethyl-7-(3-quinazolin-2-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]quinazoline is sourced from PubChem (CID 58881145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).