About 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenylcarbazole-2,7-diamine
2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenylcarbazole-2,7-diamine (PubChem CID 23593188) has the molecular formula C42H38FN3
and a molecular weight of 603.79 g/mol. Its IUPAC name is 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenylcarbazole-2,7-diamine.
Molecular Properties
| Compound Name | 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenylcarbazole-2,7-diamine |
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| PubChem CID | 23593188 |
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| Molecular Formula | C42H38FN3 |
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| Molecular Weight | 603.79 g/mol |
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| Exact Mass | 603.30 |
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| IUPAC Name | 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenylcarbazole-2,7-diamine |
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| SMILES | Cc1ccc(C(C)(C)c2ccc(N(c3ccccc3)c3ccc4c5ccc(N(C)c6ccc(F)cc6)cc5n(C)c4c3)cc2)cc1 |
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| InChI | InChI=1S/C42H38FN3/c1-29-11-13-30(14-12-29)42(2,3)31-15-19-35(20-16-31)46(34-9-7-6-8-10-34)37-24-26-39-38-25-23-36(27-40(38)45(5)41(39)28-37)44(4)33-21-17-32(43)18-22-33/h6-28H,1-5H3 |
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| InChIKey | MAIRRMBTAPFPBM-UHFFFAOYSA-N |
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| XLogP | 11.34 |
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| TPSA | 11.41 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 603.79 |
| LogP ≤ 5 | 11.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenylcarbazole-2,7-diamine?
The IUPAC name of 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenylcarbazole-2,7-diamine (CID 23593188) is 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenylcarbazole-2,7-diamine.
What is the SMILES notation for 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenylcarbazole-2,7-diamine?
The canonical SMILES for 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenylcarbazole-2,7-diamine is Cc1ccc(C(C)(C)c2ccc(N(c3ccccc3)c3ccc4c5ccc(N(C)c6ccc(F)cc6)cc5n(C)c4c3)cc2)cc1.
What is the InChIKey of 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenylcarbazole-2,7-diamine?
The InChIKey is MAIRRMBTAPFPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38FN3/c1-29-11-13-30(14-12-29)42(2,3)31-15-19-35(20-16-31)46(34-9-7-6-8-10-34)37-24-26-39-38-25-23-36(27-40(38)45(5)41(39)28-37)44(4)33-21-17-32(43)18-22-33/h6-28H,1-5H3.
What are the key properties of 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenylcarbazole-2,7-diamine?
2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenylcarbazole-2,7-diamine has a molecular weight of 603.79 g/mol, XLogP of 11.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenylcarbazole-2,7-diamine is sourced from PubChem (CID 23593188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).