2-butyl-9-[3-[2-[3-[2-[5-tert-butyl-3-(2-butylcarbazol-9-yl)-2-(oxan-2-yloxy)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole

C83H96F2N2O6 — CID 138529110

IUPAC2-butyl-9-[3-[2-[3-[2-[5-tert-butyl-3-(2-butylcarbazol-9-yl)-2-(oxan-2-yloxy)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole
SMILESCCCCc1ccc2c3ccccc3n(-c3cc(C(C)(C)C)cc(-c4cc(F)cc(C)c4OCCCOc4c(C)cc(F)cc4-c4cc(C(C)(C)CC(C)(C)C)cc(-n5c6ccccc6c6ccc(CCCC)cc65)c4OC4CCCCO4)c3OC3CCCCO3)c2c1
InChIInChI=1S/C83H96F2N2O6/c1-13-15-26-55-34-36-63-61-28-17-19-30-69(61)86(71(63)44-55)73-48-57(82(8,9)10)46-65(79(73)92-75-32-21-23-38-88-75)67-50-59(84)42-53(3)77(67)90-40-25-41-91-78-54(4)43-60(85)51-68(78)66-47-58(83(11,12)52-81(5,6)7)49-74(80(66)93-76-33-22-24-39-89-76)87-70-31-20-18-29-62(70)64-37-35-56(27-16-14-2)45-72(64)87/h17-20,28-31,34-37,42-51,75-76H,13-16,21-27,32-33,38-41,52H2,1-12H3
InChIKeyAMMAZCHKSAUALV-UHFFFAOYSA-N
MW1255.68 g/mol
LogP22.47
Rot. Bonds22

About 2-butyl-9-[3-[2-[3-[2-[5-tert-butyl-3-(2-butylcarbazol-9-yl)-2-(oxan-2-yloxy)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole

2-butyl-9-[3-[2-[3-[2-[5-tert-butyl-3-(2-butylcarbazol-9-yl)-2-(oxan-2-yloxy)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole (PubChem CID 138529110) has the molecular formula C83H96F2N2O6 and a molecular weight of 1255.68 g/mol. Its IUPAC name is 2-butyl-9-[3-[2-[3-[2-[5-tert-butyl-3-(2-butylcarbazol-9-yl)-2-(oxan-2-yloxy)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole.

Molecular Properties

Compound Name2-butyl-9-[3-[2-[3-[2-[5-tert-butyl-3-(2-butylcarbazol-9-yl)-2-(oxan-2-yloxy)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole
PubChem CID138529110
Molecular FormulaC83H96F2N2O6
Molecular Weight1255.68 g/mol
Exact Mass1254.72
IUPAC Name2-butyl-9-[3-[2-[3-[2-[5-tert-butyl-3-(2-butylcarbazol-9-yl)-2-(oxan-2-yloxy)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole
SMILESCCCCc1ccc2c3ccccc3n(-c3cc(C(C)(C)C)cc(-c4cc(F)cc(C)c4OCCCOc4c(C)cc(F)cc4-c4cc(C(C)(C)CC(C)(C)C)cc(-n5c6ccccc6c6ccc(CCCC)cc65)c4OC4CCCCO4)c3OC3CCCCO3)c2c1
InChIInChI=1S/C83H96F2N2O6/c1-13-15-26-55-34-36-63-61-28-17-19-30-69(61)86(71(63)44-55)73-48-57(82(8,9)10)46-65(79(73)92-75-32-21-23-38-88-75)67-50-59(84)42-53(3)77(67)90-40-25-41-91-78-54(4)43-60(85)51-68(78)66-47-58(83(11,12)52-81(5,6)7)49-74(80(66)93-76-33-22-24-39-89-76)87-70-31-20-18-29-62(70)64-37-35-56(27-16-14-2)45-72(64)87/h17-20,28-31,34-37,42-51,75-76H,13-16,21-27,32-33,38-41,52H2,1-12H3
InChIKeyAMMAZCHKSAUALV-UHFFFAOYSA-N
XLogP22.47
TPSA65.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001255.68
LogP ≤ 522.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-butyl-9-[3-[2-[3-[2-[5-tert-butyl-3-(2-butylcarbazol-9-yl)-2-(oxan-2-yloxy)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-9-[3-[2-[3-[2-[5-tert-butyl-3-(2-butylcarbazol-9-yl)-2-(oxan-2-yloxy)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole?
The IUPAC name of 2-butyl-9-[3-[2-[3-[2-[5-tert-butyl-3-(2-butylcarbazol-9-yl)-2-(oxan-2-yloxy)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole (CID 138529110) is 2-butyl-9-[3-[2-[3-[2-[5-tert-butyl-3-(2-butylcarbazol-9-yl)-2-(oxan-2-yloxy)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole.
What is the SMILES notation for 2-butyl-9-[3-[2-[3-[2-[5-tert-butyl-3-(2-butylcarbazol-9-yl)-2-(oxan-2-yloxy)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole?
The canonical SMILES for 2-butyl-9-[3-[2-[3-[2-[5-tert-butyl-3-(2-butylcarbazol-9-yl)-2-(oxan-2-yloxy)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole is CCCCc1ccc2c3ccccc3n(-c3cc(C(C)(C)C)cc(-c4cc(F)cc(C)c4OCCCOc4c(C)cc(F)cc4-c4cc(C(C)(C)CC(C)(C)C)cc(-n5c6ccccc6c6ccc(CCCC)cc65)c4OC4CCCCO4)c3OC3CCCCO3)c2c1.
What is the InChIKey of 2-butyl-9-[3-[2-[3-[2-[5-tert-butyl-3-(2-butylcarbazol-9-yl)-2-(oxan-2-yloxy)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole?
The InChIKey is AMMAZCHKSAUALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H96F2N2O6/c1-13-15-26-55-34-36-63-61-28-17-19-30-69(61)86(71(63)44-55)73-48-57(82(8,9)10)46-65(79(73)92-75-32-21-23-38-88-75)67-50-59(84)42-53(3)77(67)90-40-25-41-91-78-54(4)43-60(85)51-68(78)66-47-58(83(11,12)52-81(5,6)7)49-74(80(66)93-76-33-22-24-39-89-76)87-70-31-20-18-29-62(70)64-37-35-56(27-16-14-2)45-72(64)87/h17-20,28-31,34-37,42-51,75-76H,13-16,21-27,32-33,38-41,52H2,1-12H3.
What are the key properties of 2-butyl-9-[3-[2-[3-[2-[5-tert-butyl-3-(2-butylcarbazol-9-yl)-2-(oxan-2-yloxy)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole?
2-butyl-9-[3-[2-[3-[2-[5-tert-butyl-3-(2-butylcarbazol-9-yl)-2-(oxan-2-yloxy)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole has a molecular weight of 1255.68 g/mol, XLogP of 22.47, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-9-[3-[2-[3-[2-[5-tert-butyl-3-(2-butylcarbazol-9-yl)-2-(oxan-2-yloxy)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole is sourced from PubChem (CID 138529110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).