Carbon dioxide;3-(deuteriomethyl)-6,9-dimethylcarbazole;3,6-ditert-butyl-2,7-dideuterio-9-methylcarbazole;3,6-ditert-butyl-9-methylcarbazole;3,6-ditert-butyl-2,4,5,7-tetradeuterio-9-methylcarbazole;3,9-dimethyl-6-(trideuteriomethyl)carbazole;9-methylcarbazole-3-carboxylic acid;3,6,9-trimethylcarbazole
C123H137N7O4 — CID 159701280
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACcarbon dioxide;3-(deuteriomethyl)-6,9-dimethylcarbazole;3,6-ditert-butyl-2,7-dideuterio-9-methylcarbazole;3,6-ditert-butyl-9-methylcarbazole;3,6-ditert-butyl-2,4,5,7-tetradeuterio-9-methylcarbazole;3,9-dimethyl-6-(trideuteriomethyl)carbazole;9-methylcarbazole-3-carboxylic acid;3,6,9-trimethylcarbazole
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2C.Cn1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21.Cn1c2ccccc2c2cc(C(=O)O)ccc21.O=C=O.[2H]C([2H])([2H])c1ccc2c(c1)c1cc(C)ccc1n2C.[2H]Cc1ccc2c(c1)c1cc(C)ccc1n2C.[2H]c1cc2c(c([2H])c1C(C)(C)C)c1c([2H])c(C(C)(C)C)c([2H])cc1n2C.[2H]c1cc2c(cc1C(C)(C)C)c1cc(C(C)(C)C)c([2H])cc1n2C
InChIInChI=1S/3C21H27N.3C15H15N.C14H11NO2.CO2/c3*1-20(2,3)14-8-10-18-16(12-14)17-13-15(21(4,5)6)9-11-19(17)22(18)7;3*1-10-4-6-14-12(8-10)13-9-11(2)5-7-15(13)16(14)3;1-15-12-5-3-2-4-10(12)11-8-9(14(16)17)6-7-13(11)15;2-1-3/h3*8-13H,1-7H3;3*4-9H,1-3H3;2-8H,1H3,(H,16,17);/i8D,9D,12D,13D;8D,9D;;1D3;1D;;;
InChIKeyMXQONPLFDMIWIS-DPEZKXQLSA-N
MW1787.56 g/mol
LogP32.07
Rot. Bonds3
About Carbon dioxide;3-(deuteriomethyl)-6,9-dimethylcarbazole;3,6-ditert-butyl-2,7-dideuterio-9-methylcarbazole;3,6-ditert-butyl-9-methylcarbazole;3,6-ditert-butyl-2,4,5,7-tetradeuterio-9-methylcarbazole;3,9-dimethyl-6-(trideuteriomethyl)carbazole;9-methylcarbazole-3-carboxylic acid;3,6,9-trimethylcarbazole
Carbon dioxide;3-(deuteriomethyl)-6,9-dimethylcarbazole;3,6-ditert-butyl-2,7-dideuterio-9-methylcarbazole;3,6-ditert-butyl-9-methylcarbazole;3,6-ditert-butyl-2,4,5,7-tetradeuterio-9-methylcarbazole;3,9-dimethyl-6-(trideuteriomethyl)carbazole;9-methylcarbazole-3-carboxylic acid;3,6,9-trimethylcarbazole (PubChem CID 159701280) has the molecular formula C123H137N7O4 and a molecular weight of 1787.56 g/mol. Its IUPAC name is carbon dioxide;3-(deuteriomethyl)-6,9-dimethylcarbazole;3,6-ditert-butyl-2,7-dideuterio-9-methylcarbazole;3,6-ditert-butyl-9-methylcarbazole;3,6-ditert-butyl-2,4,5,7-tetradeuterio-9-methylcarbazole;3,9-dimethyl-6-(trideuteriomethyl)carbazole;9-methylcarbazole-3-carboxylic acid;3,6,9-trimethylcarbazole.
Molecular Properties
| Compound Name | Carbon dioxide;3-(deuteriomethyl)-6,9-dimethylcarbazole;3,6-ditert-butyl-2,7-dideuterio-9-methylcarbazole;3,6-ditert-butyl-9-methylcarbazole;3,6-ditert-butyl-2,4,5,7-tetradeuterio-9-methylcarbazole;3,9-dimethyl-6-(trideuteriomethyl)carbazole;9-methylcarbazole-3-carboxylic acid;3,6,9-trimethylcarbazole |
|---|---|
| PubChem CID | 159701280 |
| Molecular Formula | C123H137N7O4 |
| Molecular Weight | 1787.56 g/mol |
| Exact Mass | 1786.14 |
| IUPAC Name | carbon dioxide;3-(deuteriomethyl)-6,9-dimethylcarbazole;3,6-ditert-butyl-2,7-dideuterio-9-methylcarbazole;3,6-ditert-butyl-9-methylcarbazole;3,6-ditert-butyl-2,4,5,7-tetradeuterio-9-methylcarbazole;3,9-dimethyl-6-(trideuteriomethyl)carbazole;9-methylcarbazole-3-carboxylic acid;3,6,9-trimethylcarbazole |
| SMILES | Cc1ccc2c(c1)c1cc(C)ccc1n2C.Cn1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21.Cn1c2ccccc2c2cc(C(=O)O)ccc21.O=C=O.[2H]C([2H])([2H])c1ccc2c(c1)c1cc(C)ccc1n2C.[2H]Cc1ccc2c(c1)c1cc(C)ccc1n2C.[2H]c1cc2c(c([2H])c1C(C)(C)C)c1c([2H])c(C(C)(C)C)c([2H])cc1n2C.[2H]c1cc2c(cc1C(C)(C)C)c1cc(C(C)(C)C)c([2H])cc1n2C |
| InChI | InChI=1S/3C21H27N.3C15H15N.C14H11NO2.CO2/c3*1-20(2,3)14-8-10-18-16(12-14)17-13-15(21(4,5)6)9-11-19(17)22(18)7;3*1-10-4-6-14-12(8-10)13-9-11(2)5-7-15(13)16(14)3;1-15-12-5-3-2-4-10(12)11-8-9(14(16)17)6-7-13(11)15;2-1-3/h3*8-13H,1-7H3;3*4-9H,1-3H3;2-8H,1H3,(H,16,17);/i8D,9D,12D,13D;8D,9D;;1D3;1D;;; |
| InChIKey | MXQONPLFDMIWIS-DPEZKXQLSA-N |
| XLogP | 32.07 |
| TPSA | 105.95 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 134 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1787.56 |
| LogP ≤ 5 | 32.07 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Frequently Asked Questions
What is the IUPAC name of Carbon dioxide;3-(deuteriomethyl)-6,9-dimethylcarbazole;3,6-ditert-butyl-2,7-dideuterio-9-methylcarbazole;3,6-ditert-butyl-9-methylcarbazole;3,6-ditert-butyl-2,4,5,7-tetradeuterio-9-methylcarbazole;3,9-dimethyl-6-(trideuteriomethyl)carbazole;9-methylcarbazole-3-carboxylic acid;3,6,9-trimethylcarbazole?
The IUPAC name of Carbon dioxide;3-(deuteriomethyl)-6,9-dimethylcarbazole;3,6-ditert-butyl-2,7-dideuterio-9-methylcarbazole;3,6-ditert-butyl-9-methylcarbazole;3,6-ditert-butyl-2,4,5,7-tetradeuterio-9-methylcarbazole;3,9-dimethyl-6-(trideuteriomethyl)carbazole;9-methylcarbazole-3-carboxylic acid;3,6,9-trimethylcarbazole (CID 159701280) is carbon dioxide;3-(deuteriomethyl)-6,9-dimethylcarbazole;3,6-ditert-butyl-2,7-dideuterio-9-methylcarbazole;3,6-ditert-butyl-9-methylcarbazole;3,6-ditert-butyl-2,4,5,7-tetradeuterio-9-methylcarbazole;3,9-dimethyl-6-(trideuteriomethyl)carbazole;9-methylcarbazole-3-carboxylic acid;3,6,9-trimethylcarbazole.
What is the SMILES notation for Carbon dioxide;3-(deuteriomethyl)-6,9-dimethylcarbazole;3,6-ditert-butyl-2,7-dideuterio-9-methylcarbazole;3,6-ditert-butyl-9-methylcarbazole;3,6-ditert-butyl-2,4,5,7-tetradeuterio-9-methylcarbazole;3,9-dimethyl-6-(trideuteriomethyl)carbazole;9-methylcarbazole-3-carboxylic acid;3,6,9-trimethylcarbazole?
The canonical SMILES for Carbon dioxide;3-(deuteriomethyl)-6,9-dimethylcarbazole;3,6-ditert-butyl-2,7-dideuterio-9-methylcarbazole;3,6-ditert-butyl-9-methylcarbazole;3,6-ditert-butyl-2,4,5,7-tetradeuterio-9-methylcarbazole;3,9-dimethyl-6-(trideuteriomethyl)carbazole;9-methylcarbazole-3-carboxylic acid;3,6,9-trimethylcarbazole is Cc1ccc2c(c1)c1cc(C)ccc1n2C.Cn1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21.Cn1c2ccccc2c2cc(C(=O)O)ccc21.O=C=O.[2H]C([2H])([2H])c1ccc2c(c1)c1cc(C)ccc1n2C.[2H]Cc1ccc2c(c1)c1cc(C)ccc1n2C.[2H]c1cc2c(c([2H])c1C(C)(C)C)c1c([2H])c(C(C)(C)C)c([2H])cc1n2C.[2H]c1cc2c(cc1C(C)(C)C)c1cc(C(C)(C)C)c([2H])cc1n2C.
What is the InChIKey of Carbon dioxide;3-(deuteriomethyl)-6,9-dimethylcarbazole;3,6-ditert-butyl-2,7-dideuterio-9-methylcarbazole;3,6-ditert-butyl-9-methylcarbazole;3,6-ditert-butyl-2,4,5,7-tetradeuterio-9-methylcarbazole;3,9-dimethyl-6-(trideuteriomethyl)carbazole;9-methylcarbazole-3-carboxylic acid;3,6,9-trimethylcarbazole?
The InChIKey is MXQONPLFDMIWIS-DPEZKXQLSA-N. The full InChI is InChI=1S/3C21H27N.3C15H15N.C14H11NO2.CO2/c3*1-20(2,3)14-8-10-18-16(12-14)17-13-15(21(4,5)6)9-11-19(17)22(18)7;3*1-10-4-6-14-12(8-10)13-9-11(2)5-7-15(13)16(14)3;1-15-12-5-3-2-4-10(12)11-8-9(14(16)17)6-7-13(11)15;2-1-3/h3*8-13H,1-7H3;3*4-9H,1-3H3;2-8H,1H3,(H,16,17);/i8D,9D,12D,13D;8D,9D;;1D3;1D;;;.
What are the key properties of Carbon dioxide;3-(deuteriomethyl)-6,9-dimethylcarbazole;3,6-ditert-butyl-2,7-dideuterio-9-methylcarbazole;3,6-ditert-butyl-9-methylcarbazole;3,6-ditert-butyl-2,4,5,7-tetradeuterio-9-methylcarbazole;3,9-dimethyl-6-(trideuteriomethyl)carbazole;9-methylcarbazole-3-carboxylic acid;3,6,9-trimethylcarbazole?
Carbon dioxide;3-(deuteriomethyl)-6,9-dimethylcarbazole;3,6-ditert-butyl-2,7-dideuterio-9-methylcarbazole;3,6-ditert-butyl-9-methylcarbazole;3,6-ditert-butyl-2,4,5,7-tetradeuterio-9-methylcarbazole;3,9-dimethyl-6-(trideuteriomethyl)carbazole;9-methylcarbazole-3-carboxylic acid;3,6,9-trimethylcarbazole has a molecular weight of 1787.56 g/mol, XLogP of 32.07, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Carbon dioxide;3-(deuteriomethyl)-6,9-dimethylcarbazole;3,6-ditert-butyl-2,7-dideuterio-9-methylcarbazole;3,6-ditert-butyl-9-methylcarbazole;3,6-ditert-butyl-2,4,5,7-tetradeuterio-9-methylcarbazole;3,9-dimethyl-6-(trideuteriomethyl)carbazole;9-methylcarbazole-3-carboxylic acid;3,6,9-trimethylcarbazole is sourced from PubChem (CID 159701280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159701280 — identifiers, structure, computed properties (public domain)
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