About 9-[4-(3,6-dimethoxycarbazol-9-yl)-2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-3,6-dimethoxycarbazole
9-[4-(3,6-dimethoxycarbazol-9-yl)-2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-3,6-dimethoxycarbazole (PubChem CID 135130971) has the molecular formula C48H37F3N2O4
and a molecular weight of 762.83 g/mol. Its IUPAC name is 9-[4-(3,6-dimethoxycarbazol-9-yl)-2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-3,6-dimethoxycarbazole.
Molecular Properties
| Compound Name | 9-[4-(3,6-dimethoxycarbazol-9-yl)-2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-3,6-dimethoxycarbazole |
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| PubChem CID | 135130971 |
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| Molecular Formula | C48H37F3N2O4 |
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| Molecular Weight | 762.83 g/mol |
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| Exact Mass | 762.27 |
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| IUPAC Name | 9-[4-(3,6-dimethoxycarbazol-9-yl)-2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-3,6-dimethoxycarbazole |
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| SMILES | COc1ccc2c(c1)c1cc(OC)ccc1n2-c1cc(-c2ccc(C(F)(F)F)cc2)c(-n2c3ccc(OC)cc3c3cc(OC)ccc32)cc1-c1ccc(C)cc1 |
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| InChI | InChI=1S/C48H37F3N2O4/c1-28-6-8-29(9-7-28)36-26-47(53-44-20-16-34(56-4)24-40(44)41-25-35(57-5)17-21-45(41)53)37(30-10-12-31(13-11-30)48(49,50)51)27-46(36)52-42-18-14-32(54-2)22-38(42)39-23-33(55-3)15-19-43(39)52/h6-27H,1-5H3 |
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| InChIKey | ZBRSWPVBEUPWHD-UHFFFAOYSA-N |
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| XLogP | 12.58 |
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| TPSA | 46.78 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 57 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 762.83 |
| LogP ≤ 5 | 12.58 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 9-[4-(3,6-dimethoxycarbazol-9-yl)-2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-3,6-dimethoxycarbazole?
The IUPAC name of 9-[4-(3,6-dimethoxycarbazol-9-yl)-2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-3,6-dimethoxycarbazole (CID 135130971) is 9-[4-(3,6-dimethoxycarbazol-9-yl)-2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-3,6-dimethoxycarbazole.
What is the SMILES notation for 9-[4-(3,6-dimethoxycarbazol-9-yl)-2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-3,6-dimethoxycarbazole?
The canonical SMILES for 9-[4-(3,6-dimethoxycarbazol-9-yl)-2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-3,6-dimethoxycarbazole is COc1ccc2c(c1)c1cc(OC)ccc1n2-c1cc(-c2ccc(C(F)(F)F)cc2)c(-n2c3ccc(OC)cc3c3cc(OC)ccc32)cc1-c1ccc(C)cc1.
What is the InChIKey of 9-[4-(3,6-dimethoxycarbazol-9-yl)-2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-3,6-dimethoxycarbazole?
The InChIKey is ZBRSWPVBEUPWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H37F3N2O4/c1-28-6-8-29(9-7-28)36-26-47(53-44-20-16-34(56-4)24-40(44)41-25-35(57-5)17-21-45(41)53)37(30-10-12-31(13-11-30)48(49,50)51)27-46(36)52-42-18-14-32(54-2)22-38(42)39-23-33(55-3)15-19-43(39)52/h6-27H,1-5H3.
What are the key properties of 9-[4-(3,6-dimethoxycarbazol-9-yl)-2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-3,6-dimethoxycarbazole?
9-[4-(3,6-dimethoxycarbazol-9-yl)-2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-3,6-dimethoxycarbazole has a molecular weight of 762.83 g/mol, XLogP of 12.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(3,6-dimethoxycarbazol-9-yl)-2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-3,6-dimethoxycarbazole is sourced from PubChem (CID 135130971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).