2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol

C84H102F2N2O4 — CID 87148326

IUPAC2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(CCOc1ccc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1O)Oc1ccc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1O
InChIInChI=1S/C84H102F2N2O4/c1-50(92-74-35-29-58(86)47-64(74)66-43-56(84(22,23)49-78(5,6)7)45-72(76(66)90)88-69-32-26-53(81(14,15)16)40-61(69)62-41-54(82(17,18)19)27-33-70(62)88)36-37-91-73-34-28-57(85)46-63(73)65-42-55(83(20,21)48-77(2,3)4)44-71(75(65)89)87-67-30-24-51(79(8,9)10)38-59(67)60-39-52(80(11,12)13)25-31-68(60)87/h24-35,38-47,50,89-90H,36-37,48-49H2,1-23H3
InChIKeyYHSJZHNBHQDGRY-UHFFFAOYSA-N
MW1241.75 g/mol
LogP23.76
Rot. Bonds14

About 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol

2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 87148326) has the molecular formula C84H102F2N2O4 and a molecular weight of 1241.75 g/mol. Its IUPAC name is 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID87148326
Molecular FormulaC84H102F2N2O4
Molecular Weight1241.75 g/mol
Exact Mass1240.78
IUPAC Name2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(CCOc1ccc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1O)Oc1ccc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1O
InChIInChI=1S/C84H102F2N2O4/c1-50(92-74-35-29-58(86)47-64(74)66-43-56(84(22,23)49-78(5,6)7)45-72(76(66)90)88-69-32-26-53(81(14,15)16)40-61(69)62-41-54(82(17,18)19)27-33-70(62)88)36-37-91-73-34-28-57(85)46-63(73)65-42-55(83(20,21)48-77(2,3)4)44-71(75(65)89)87-67-30-24-51(79(8,9)10)38-59(67)60-39-52(80(11,12)13)25-31-68(60)87/h24-35,38-47,50,89-90H,36-37,48-49H2,1-23H3
InChIKeyYHSJZHNBHQDGRY-UHFFFAOYSA-N
XLogP23.76
TPSA68.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001241.75
LogP ≤ 523.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 87148326) is 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(CCOc1ccc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1O)Oc1ccc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1O.
What is the InChIKey of 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is YHSJZHNBHQDGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H102F2N2O4/c1-50(92-74-35-29-58(86)47-64(74)66-43-56(84(22,23)49-78(5,6)7)45-72(76(66)90)88-69-32-26-53(81(14,15)16)40-61(69)62-41-54(82(17,18)19)27-33-70(62)88)36-37-91-73-34-28-57(85)46-63(73)65-42-55(83(20,21)48-77(2,3)4)44-71(75(65)89)87-67-30-24-51(79(8,9)10)38-59(67)60-39-52(80(11,12)13)25-31-68(60)87/h24-35,38-47,50,89-90H,36-37,48-49H2,1-23H3.
What are the key properties of 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 1241.75 g/mol, XLogP of 23.76, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 87148326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).