About 3-[(2E,3E)-2-[(Z)-but-2-enylidene]-3-[4-(3-dibenzothiophen-4-ylphenyl)-1-methylquinazolin-2-ylidene]-1-benzofuran-5-yl]-9-phenylcarbazole
3-[(2E,3E)-2-[(Z)-but-2-enylidene]-3-[4-(3-dibenzothiophen-4-ylphenyl)-1-methylquinazolin-2-ylidene]-1-benzofuran-5-yl]-9-phenylcarbazole (PubChem CID 134599173) has the molecular formula C57H39N3OS
and a molecular weight of 814.03 g/mol. Its IUPAC name is 3-[(2E,3E)-2-[(Z)-but-2-enylidene]-3-[4-(3-dibenzothiophen-4-ylphenyl)-1-methylquinazolin-2-ylidene]-1-benzofuran-5-yl]-9-phenylcarbazole.
Molecular Properties
| Compound Name | 3-[(2E,3E)-2-[(Z)-but-2-enylidene]-3-[4-(3-dibenzothiophen-4-ylphenyl)-1-methylquinazolin-2-ylidene]-1-benzofuran-5-yl]-9-phenylcarbazole |
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| PubChem CID | 134599173 |
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| Molecular Formula | C57H39N3OS |
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| Molecular Weight | 814.03 g/mol |
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| Exact Mass | 813.28 |
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| IUPAC Name | 3-[(2E,3E)-2-[(Z)-but-2-enylidene]-3-[4-(3-dibenzothiophen-4-ylphenyl)-1-methylquinazolin-2-ylidene]-1-benzofuran-5-yl]-9-phenylcarbazole |
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| SMILES | C/C=C\C=c1\oc2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2\c1=C1/N=C(c2cccc(-c3cccc4c3sc3ccccc34)c2)c2ccccc2N1C |
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| InChI | InChI=1S/C57H39N3OS/c1-3-4-27-52-54(47-35-37(30-32-51(47)61-52)36-29-31-50-46(34-36)42-20-8-12-26-49(42)60(50)40-18-6-5-7-19-40)57-58-55(45-22-9-11-25-48(45)59(57)2)39-17-14-16-38(33-39)41-23-15-24-44-43-21-10-13-28-53(43)62-56(41)44/h3-35H,1-2H3/b4-3-,52-27+,57-54- |
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| InChIKey | MAOAOKTUGKTARD-IFEMDBDLSA-N |
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| XLogP | 13.64 |
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| TPSA | 33.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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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 | 814.03 |
| LogP ≤ 5 | 13.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze 3-[(2E,3E)-2-[(Z)-but-2-enylidene]-3-[4-(3-dibenzothiophen-4-ylphenyl)-1-methylquinazolin-2-ylidene]-1-benzofuran-5-yl]-9-phenylcarbazole with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-[(2E,3E)-2-[(Z)-but-2-enylidene]-3-[4-(3-dibenzothiophen-4-ylphenyl)-1-methylquinazolin-2-ylidene]-1-benzofuran-5-yl]-9-phenylcarbazole?
The IUPAC name of 3-[(2E,3E)-2-[(Z)-but-2-enylidene]-3-[4-(3-dibenzothiophen-4-ylphenyl)-1-methylquinazolin-2-ylidene]-1-benzofuran-5-yl]-9-phenylcarbazole (CID 134599173) is 3-[(2E,3E)-2-[(Z)-but-2-enylidene]-3-[4-(3-dibenzothiophen-4-ylphenyl)-1-methylquinazolin-2-ylidene]-1-benzofuran-5-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[(2E,3E)-2-[(Z)-but-2-enylidene]-3-[4-(3-dibenzothiophen-4-ylphenyl)-1-methylquinazolin-2-ylidene]-1-benzofuran-5-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[(2E,3E)-2-[(Z)-but-2-enylidene]-3-[4-(3-dibenzothiophen-4-ylphenyl)-1-methylquinazolin-2-ylidene]-1-benzofuran-5-yl]-9-phenylcarbazole is C/C=C\C=c1\oc2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2\c1=C1/N=C(c2cccc(-c3cccc4c3sc3ccccc34)c2)c2ccccc2N1C.
What is the InChIKey of 3-[(2E,3E)-2-[(Z)-but-2-enylidene]-3-[4-(3-dibenzothiophen-4-ylphenyl)-1-methylquinazolin-2-ylidene]-1-benzofuran-5-yl]-9-phenylcarbazole?
The InChIKey is MAOAOKTUGKTARD-IFEMDBDLSA-N. The full InChI is InChI=1S/C57H39N3OS/c1-3-4-27-52-54(47-35-37(30-32-51(47)61-52)36-29-31-50-46(34-36)42-20-8-12-26-49(42)60(50)40-18-6-5-7-19-40)57-58-55(45-22-9-11-25-48(45)59(57)2)39-17-14-16-38(33-39)41-23-15-24-44-43-21-10-13-28-53(43)62-56(41)44/h3-35H,1-2H3/b4-3-,52-27+,57-54-.
What are the key properties of 3-[(2E,3E)-2-[(Z)-but-2-enylidene]-3-[4-(3-dibenzothiophen-4-ylphenyl)-1-methylquinazolin-2-ylidene]-1-benzofuran-5-yl]-9-phenylcarbazole?
3-[(2E,3E)-2-[(Z)-but-2-enylidene]-3-[4-(3-dibenzothiophen-4-ylphenyl)-1-methylquinazolin-2-ylidene]-1-benzofuran-5-yl]-9-phenylcarbazole has a molecular weight of 814.03 g/mol, XLogP of 13.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,3E)-2-[(Z)-but-2-enylidene]-3-[4-(3-dibenzothiophen-4-ylphenyl)-1-methylquinazolin-2-ylidene]-1-benzofuran-5-yl]-9-phenylcarbazole is sourced from PubChem (CID 134599173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).