About 3,6-dichloro-9-[4-[[10-[[4-(3,6-dichlorocarbazol-9-yl)phenyl]methyl]anthracen-9-yl]methyl]phenyl]carbazole
3,6-dichloro-9-[4-[[10-[[4-(3,6-dichlorocarbazol-9-yl)phenyl]methyl]anthracen-9-yl]methyl]phenyl]carbazole (PubChem CID 58883543) has the molecular formula C52H32Cl4N2
and a molecular weight of 826.65 g/mol. Its IUPAC name is 3,6-dichloro-9-[4-[[10-[[4-(3,6-dichlorocarbazol-9-yl)phenyl]methyl]anthracen-9-yl]methyl]phenyl]carbazole.
Molecular Properties
| Compound Name | 3,6-dichloro-9-[4-[[10-[[4-(3,6-dichlorocarbazol-9-yl)phenyl]methyl]anthracen-9-yl]methyl]phenyl]carbazole |
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| PubChem CID | 58883543 |
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| Molecular Formula | C52H32Cl4N2 |
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| Molecular Weight | 826.65 g/mol |
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| Exact Mass | 824.13 |
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| IUPAC Name | 3,6-dichloro-9-[4-[[10-[[4-(3,6-dichlorocarbazol-9-yl)phenyl]methyl]anthracen-9-yl]methyl]phenyl]carbazole |
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| SMILES | Clc1ccc2c(c1)c1cc(Cl)ccc1n2-c1ccc(Cc2c3ccccc3c(Cc3ccc(-n4c5ccc(Cl)cc5c5cc(Cl)ccc54)cc3)c3ccccc23)cc1 |
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| InChI | InChI=1S/C52H32Cl4N2/c53-33-13-21-49-45(27-33)46-28-34(54)14-22-50(46)57(49)37-17-9-31(10-18-37)25-43-39-5-1-2-6-40(39)44(42-8-4-3-7-41(42)43)26-32-11-19-38(20-12-32)58-51-23-15-35(55)29-47(51)48-30-36(56)16-24-52(48)58/h1-24,27-30H,25-26H2 |
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| InChIKey | YSZOILDTCPEBEH-UHFFFAOYSA-N |
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| XLogP | 15.98 |
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| TPSA | 9.86 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 | 58 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 826.65 |
| LogP ≤ 5 | 15.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3,6-dichloro-9-[4-[[10-[[4-(3,6-dichlorocarbazol-9-yl)phenyl]methyl]anthracen-9-yl]methyl]phenyl]carbazole?
The IUPAC name of 3,6-dichloro-9-[4-[[10-[[4-(3,6-dichlorocarbazol-9-yl)phenyl]methyl]anthracen-9-yl]methyl]phenyl]carbazole (CID 58883543) is 3,6-dichloro-9-[4-[[10-[[4-(3,6-dichlorocarbazol-9-yl)phenyl]methyl]anthracen-9-yl]methyl]phenyl]carbazole.
What is the SMILES notation for 3,6-dichloro-9-[4-[[10-[[4-(3,6-dichlorocarbazol-9-yl)phenyl]methyl]anthracen-9-yl]methyl]phenyl]carbazole?
The canonical SMILES for 3,6-dichloro-9-[4-[[10-[[4-(3,6-dichlorocarbazol-9-yl)phenyl]methyl]anthracen-9-yl]methyl]phenyl]carbazole is Clc1ccc2c(c1)c1cc(Cl)ccc1n2-c1ccc(Cc2c3ccccc3c(Cc3ccc(-n4c5ccc(Cl)cc5c5cc(Cl)ccc54)cc3)c3ccccc23)cc1.
What is the InChIKey of 3,6-dichloro-9-[4-[[10-[[4-(3,6-dichlorocarbazol-9-yl)phenyl]methyl]anthracen-9-yl]methyl]phenyl]carbazole?
The InChIKey is YSZOILDTCPEBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32Cl4N2/c53-33-13-21-49-45(27-33)46-28-34(54)14-22-50(46)57(49)37-17-9-31(10-18-37)25-43-39-5-1-2-6-40(39)44(42-8-4-3-7-41(42)43)26-32-11-19-38(20-12-32)58-51-23-15-35(55)29-47(51)48-30-36(56)16-24-52(48)58/h1-24,27-30H,25-26H2.
What are the key properties of 3,6-dichloro-9-[4-[[10-[[4-(3,6-dichlorocarbazol-9-yl)phenyl]methyl]anthracen-9-yl]methyl]phenyl]carbazole?
3,6-dichloro-9-[4-[[10-[[4-(3,6-dichlorocarbazol-9-yl)phenyl]methyl]anthracen-9-yl]methyl]phenyl]carbazole has a molecular weight of 826.65 g/mol, XLogP of 15.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-9-[4-[[10-[[4-(3,6-dichlorocarbazol-9-yl)phenyl]methyl]anthracen-9-yl]methyl]phenyl]carbazole is sourced from PubChem (CID 58883543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).