About 2-butyl-9-[5-tert-butyl-3-[2-[3-[2-[3-(2-butylcarbazol-9-yl)-5-(2-methylheptan-2-yl)-2-(oxan-2-yloxy)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)phenyl]carbazole
2-butyl-9-[5-tert-butyl-3-[2-[3-[2-[3-(2-butylcarbazol-9-yl)-5-(2-methylheptan-2-yl)-2-(oxan-2-yloxy)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)phenyl]carbazole (PubChem CID 137446065) has the molecular formula C83H96F2N2O6
and a molecular weight of 1255.68 g/mol. Its IUPAC name is 2-butyl-9-[5-tert-butyl-3-[2-[3-[2-[3-(2-butylcarbazol-9-yl)-5-(2-methylheptan-2-yl)-2-(oxan-2-yloxy)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)phenyl]carbazole.
Molecular Properties
| Compound Name | 2-butyl-9-[5-tert-butyl-3-[2-[3-[2-[3-(2-butylcarbazol-9-yl)-5-(2-methylheptan-2-yl)-2-(oxan-2-yloxy)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)phenyl]carbazole |
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| PubChem CID | 137446065 |
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| Molecular Formula | C83H96F2N2O6 |
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| Molecular Weight | 1255.68 g/mol |
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| Exact Mass | 1254.72 |
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| IUPAC Name | 2-butyl-9-[5-tert-butyl-3-[2-[3-[2-[3-(2-butylcarbazol-9-yl)-5-(2-methylheptan-2-yl)-2-(oxan-2-yloxy)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)phenyl]carbazole |
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| SMILES | CCCCCC(C)(C)c1cc(-c2cc(F)cc(C)c2OCCCOc2c(C)cc(F)cc2-c2cc(C(C)(C)C)cc(-n3c4ccccc4c4ccc(CCCC)cc43)c2OC2CCCCO2)c(OC2CCCCO2)c(-n2c3ccccc3c3ccc(CCCC)cc32)c1 |
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| InChI | InChI=1S/C83H96F2N2O6/c1-11-14-23-39-83(9,10)59-49-67(81(93-77-34-22-25-41-89-77)75(51-59)87-71-32-20-18-30-63(71)65-38-36-57(28-16-13-3)47-73(65)87)69-53-61(85)45-55(5)79(69)91-43-26-42-90-78-54(4)44-60(84)52-68(78)66-48-58(82(6,7)8)50-74(80(66)92-76-33-21-24-40-88-76)86-70-31-19-17-29-62(70)64-37-35-56(27-15-12-2)46-72(64)86/h17-20,29-32,35-38,44-53,76-77H,11-16,21-28,33-34,39-43H2,1-10H3 |
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| InChIKey | PCZYFINHPUUTMW-UHFFFAOYSA-N |
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| XLogP | 22.61 |
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| TPSA | 65.24 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 25 |
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| Heavy Atoms | 93 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1255.68 |
| LogP ≤ 5 | 22.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 2-butyl-9-[5-tert-butyl-3-[2-[3-[2-[3-(2-butylcarbazol-9-yl)-5-(2-methylheptan-2-yl)-2-(oxan-2-yloxy)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)phenyl]carbazole with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-butyl-9-[5-tert-butyl-3-[2-[3-[2-[3-(2-butylcarbazol-9-yl)-5-(2-methylheptan-2-yl)-2-(oxan-2-yloxy)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)phenyl]carbazole?
The IUPAC name of 2-butyl-9-[5-tert-butyl-3-[2-[3-[2-[3-(2-butylcarbazol-9-yl)-5-(2-methylheptan-2-yl)-2-(oxan-2-yloxy)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)phenyl]carbazole (CID 137446065) is 2-butyl-9-[5-tert-butyl-3-[2-[3-[2-[3-(2-butylcarbazol-9-yl)-5-(2-methylheptan-2-yl)-2-(oxan-2-yloxy)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)phenyl]carbazole.
What is the SMILES notation for 2-butyl-9-[5-tert-butyl-3-[2-[3-[2-[3-(2-butylcarbazol-9-yl)-5-(2-methylheptan-2-yl)-2-(oxan-2-yloxy)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)phenyl]carbazole?
The canonical SMILES for 2-butyl-9-[5-tert-butyl-3-[2-[3-[2-[3-(2-butylcarbazol-9-yl)-5-(2-methylheptan-2-yl)-2-(oxan-2-yloxy)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)phenyl]carbazole is CCCCCC(C)(C)c1cc(-c2cc(F)cc(C)c2OCCCOc2c(C)cc(F)cc2-c2cc(C(C)(C)C)cc(-n3c4ccccc4c4ccc(CCCC)cc43)c2OC2CCCCO2)c(OC2CCCCO2)c(-n2c3ccccc3c3ccc(CCCC)cc32)c1.
What is the InChIKey of 2-butyl-9-[5-tert-butyl-3-[2-[3-[2-[3-(2-butylcarbazol-9-yl)-5-(2-methylheptan-2-yl)-2-(oxan-2-yloxy)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)phenyl]carbazole?
The InChIKey is PCZYFINHPUUTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H96F2N2O6/c1-11-14-23-39-83(9,10)59-49-67(81(93-77-34-22-25-41-89-77)75(51-59)87-71-32-20-18-30-63(71)65-38-36-57(28-16-13-3)47-73(65)87)69-53-61(85)45-55(5)79(69)91-43-26-42-90-78-54(4)44-60(84)52-68(78)66-48-58(82(6,7)8)50-74(80(66)92-76-33-21-24-40-88-76)86-70-31-19-17-29-62(70)64-37-35-56(27-15-12-2)46-72(64)86/h17-20,29-32,35-38,44-53,76-77H,11-16,21-28,33-34,39-43H2,1-10H3.
What are the key properties of 2-butyl-9-[5-tert-butyl-3-[2-[3-[2-[3-(2-butylcarbazol-9-yl)-5-(2-methylheptan-2-yl)-2-(oxan-2-yloxy)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)phenyl]carbazole?
2-butyl-9-[5-tert-butyl-3-[2-[3-[2-[3-(2-butylcarbazol-9-yl)-5-(2-methylheptan-2-yl)-2-(oxan-2-yloxy)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)phenyl]carbazole has a molecular weight of 1255.68 g/mol, XLogP of 22.61, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-9-[5-tert-butyl-3-[2-[3-[2-[3-(2-butylcarbazol-9-yl)-5-(2-methylheptan-2-yl)-2-(oxan-2-yloxy)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)phenyl]carbazole is sourced from PubChem (CID 137446065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).