About 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenylcarbazole-2,7-diamine
2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenylcarbazole-2,7-diamine (PubChem CID 23593193) has the molecular formula C46H38FN3
and a molecular weight of 651.83 g/mol. Its IUPAC name is 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenylcarbazole-2,7-diamine.
Molecular Properties
| Compound Name | 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenylcarbazole-2,7-diamine |
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| PubChem CID | 23593193 |
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| Molecular Formula | C46H38FN3 |
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| Molecular Weight | 651.83 g/mol |
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| Exact Mass | 651.30 |
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| IUPAC Name | 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenylcarbazole-2,7-diamine |
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| SMILES | Cc1ccc(C(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc4c5ccc(N(C)c6ccc(F)cc6)cc5n(C)c4c3)cc2)cc1 |
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| InChI | InChI=1S/C46H38FN3/c1-32-14-16-34(17-15-32)46(33-10-6-4-7-11-33)35-18-22-39(23-19-35)50(38-12-8-5-9-13-38)41-27-29-43-42-28-26-40(30-44(42)49(3)45(43)31-41)48(2)37-24-20-36(47)21-25-37/h4-31,46H,1-3H3 |
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| InChIKey | KVGPYOUVKTZBAJ-UHFFFAOYSA-N |
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| XLogP | 12.20 |
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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 | 8 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 651.83 |
| LogP ≤ 5 | 12.20 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenylcarbazole-2,7-diamine?
The IUPAC name of 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenylcarbazole-2,7-diamine (CID 23593193) is 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenylcarbazole-2,7-diamine.
What is the SMILES notation for 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenylcarbazole-2,7-diamine?
The canonical SMILES for 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenylcarbazole-2,7-diamine is Cc1ccc(C(c2ccccc2)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-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenylcarbazole-2,7-diamine?
The InChIKey is KVGPYOUVKTZBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38FN3/c1-32-14-16-34(17-15-32)46(33-10-6-4-7-11-33)35-18-22-39(23-19-35)50(38-12-8-5-9-13-38)41-27-29-43-42-28-26-40(30-44(42)49(3)45(43)31-41)48(2)37-24-20-36(47)21-25-37/h4-31,46H,1-3H3.
What are the key properties of 2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenylcarbazole-2,7-diamine?
2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenylcarbazole-2,7-diamine has a molecular weight of 651.83 g/mol, XLogP of 12.20, 8 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-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenylcarbazole-2,7-diamine is sourced from PubChem (CID 23593193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).