About 3-bromo-6-[3-(5-bromo-2-methylphenyl)-4-methylphenyl]-9-phenylcarbazole;4-[(2R)-butan-2-yl]benzaldehyde
3-bromo-6-[3-(5-bromo-2-methylphenyl)-4-methylphenyl]-9-phenylcarbazole;4-[(2R)-butan-2-yl]benzaldehyde (PubChem CID 145163293) has the molecular formula C43H37Br2NO
and a molecular weight of 743.58 g/mol. Its IUPAC name is 3-bromo-6-[3-(5-bromo-2-methylphenyl)-4-methylphenyl]-9-phenylcarbazole;4-[(2R)-butan-2-yl]benzaldehyde.
Molecular Properties
| Compound Name | 3-bromo-6-[3-(5-bromo-2-methylphenyl)-4-methylphenyl]-9-phenylcarbazole;4-[(2R)-butan-2-yl]benzaldehyde |
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| PubChem CID | 145163293 |
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| Molecular Formula | C43H37Br2NO |
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| Molecular Weight | 743.58 g/mol |
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| Exact Mass | 741.12 |
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| IUPAC Name | 3-bromo-6-[3-(5-bromo-2-methylphenyl)-4-methylphenyl]-9-phenylcarbazole;4-[(2R)-butan-2-yl]benzaldehyde |
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| SMILES | CC[C@@H](C)c1ccc(C=O)cc1.Cc1ccc(Br)cc1-c1cc(-c2ccc3c(c2)c2cc(Br)ccc2n3-c2ccccc2)ccc1C |
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| InChI | InChI=1S/C32H23Br2N.C11H14O/c1-20-8-10-22(16-27(20)28-18-24(33)12-9-21(28)2)23-11-14-31-29(17-23)30-19-25(34)13-15-32(30)35(31)26-6-4-3-5-7-26;1-3-9(2)11-6-4-10(8-12)5-7-11/h3-19H,1-2H3;4-9H,3H2,1-2H3/t;9-/m.1/s1 |
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| InChIKey | LXLSAHYUBINISY-YYVQYPFISA-N |
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| XLogP | 13.27 |
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| TPSA | 22.00 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 | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 743.58 |
| LogP ≤ 5 | 13.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-bromo-6-[3-(5-bromo-2-methylphenyl)-4-methylphenyl]-9-phenylcarbazole;4-[(2R)-butan-2-yl]benzaldehyde?
The IUPAC name of 3-bromo-6-[3-(5-bromo-2-methylphenyl)-4-methylphenyl]-9-phenylcarbazole;4-[(2R)-butan-2-yl]benzaldehyde (CID 145163293) is 3-bromo-6-[3-(5-bromo-2-methylphenyl)-4-methylphenyl]-9-phenylcarbazole;4-[(2R)-butan-2-yl]benzaldehyde.
What is the SMILES notation for 3-bromo-6-[3-(5-bromo-2-methylphenyl)-4-methylphenyl]-9-phenylcarbazole;4-[(2R)-butan-2-yl]benzaldehyde?
The canonical SMILES for 3-bromo-6-[3-(5-bromo-2-methylphenyl)-4-methylphenyl]-9-phenylcarbazole;4-[(2R)-butan-2-yl]benzaldehyde is CC[C@@H](C)c1ccc(C=O)cc1.Cc1ccc(Br)cc1-c1cc(-c2ccc3c(c2)c2cc(Br)ccc2n3-c2ccccc2)ccc1C.
What is the InChIKey of 3-bromo-6-[3-(5-bromo-2-methylphenyl)-4-methylphenyl]-9-phenylcarbazole;4-[(2R)-butan-2-yl]benzaldehyde?
The InChIKey is LXLSAHYUBINISY-YYVQYPFISA-N. The full InChI is InChI=1S/C32H23Br2N.C11H14O/c1-20-8-10-22(16-27(20)28-18-24(33)12-9-21(28)2)23-11-14-31-29(17-23)30-19-25(34)13-15-32(30)35(31)26-6-4-3-5-7-26;1-3-9(2)11-6-4-10(8-12)5-7-11/h3-19H,1-2H3;4-9H,3H2,1-2H3/t;9-/m.1/s1.
What are the key properties of 3-bromo-6-[3-(5-bromo-2-methylphenyl)-4-methylphenyl]-9-phenylcarbazole;4-[(2R)-butan-2-yl]benzaldehyde?
3-bromo-6-[3-(5-bromo-2-methylphenyl)-4-methylphenyl]-9-phenylcarbazole;4-[(2R)-butan-2-yl]benzaldehyde has a molecular weight of 743.58 g/mol, XLogP of 13.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[3-(5-bromo-2-methylphenyl)-4-methylphenyl]-9-phenylcarbazole;4-[(2R)-butan-2-yl]benzaldehyde is sourced from PubChem (CID 145163293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).