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

C84H102F2N2O4 — CID 87148181

IUPAC2-(3,6-ditert-butylcarbazol-9-yl)-3-[3-[2-(3,6-ditert-butylcarbazol-9-yl)-4-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenoxy]butoxy]-6-(3-fluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(CCOc1c(C(C)(C)CC(C)(C)C)cc(-c2cccc(F)c2)c(O)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21)Oc1c(C(C)(C)CC(C)(C)C)cc(-c2cccc(F)c2)c(O)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C84H102F2N2O4/c1-50(92-76-66(84(22,23)49-78(5,6)7)47-60(52-27-25-29-58(86)41-52)74(90)72(76)88-69-36-32-55(81(14,15)16)44-63(69)64-45-56(82(17,18)19)33-37-70(64)88)38-39-91-75-65(83(20,21)48-77(2,3)4)46-59(51-26-24-28-57(85)40-51)73(89)71(75)87-67-34-30-53(79(8,9)10)42-61(67)62-43-54(80(11,12)13)31-35-68(62)87/h24-37,40-47,50,89-90H,38-39,48-49H2,1-23H3
InChIKeyKEESCIUHTYTUCV-UHFFFAOYSA-N
MW1241.75 g/mol
LogP23.76
Rot. Bonds14

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

2-(3,6-ditert-butylcarbazol-9-yl)-3-[3-[2-(3,6-ditert-butylcarbazol-9-yl)-4-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenoxy]butoxy]-6-(3-fluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 87148181) 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)-3-[3-[2-(3,6-ditert-butylcarbazol-9-yl)-4-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenoxy]butoxy]-6-(3-fluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-(3,6-ditert-butylcarbazol-9-yl)-3-[3-[2-(3,6-ditert-butylcarbazol-9-yl)-4-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenoxy]butoxy]-6-(3-fluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID87148181
Molecular FormulaC84H102F2N2O4
Molecular Weight1241.75 g/mol
Exact Mass1240.78
IUPAC Name2-(3,6-ditert-butylcarbazol-9-yl)-3-[3-[2-(3,6-ditert-butylcarbazol-9-yl)-4-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenoxy]butoxy]-6-(3-fluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(CCOc1c(C(C)(C)CC(C)(C)C)cc(-c2cccc(F)c2)c(O)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21)Oc1c(C(C)(C)CC(C)(C)C)cc(-c2cccc(F)c2)c(O)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C84H102F2N2O4/c1-50(92-76-66(84(22,23)49-78(5,6)7)47-60(52-27-25-29-58(86)41-52)74(90)72(76)88-69-36-32-55(81(14,15)16)44-63(69)64-45-56(82(17,18)19)33-37-70(64)88)38-39-91-75-65(83(20,21)48-77(2,3)4)46-59(51-26-24-28-57(85)40-51)73(89)71(75)87-67-34-30-53(79(8,9)10)42-61(67)62-43-54(80(11,12)13)31-35-68(62)87/h24-37,40-47,50,89-90H,38-39,48-49H2,1-23H3
InChIKeyKEESCIUHTYTUCV-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)-3-[3-[2-(3,6-ditert-butylcarbazol-9-yl)-4-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenoxy]butoxy]-6-(3-fluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol with MolForge

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Related Compounds

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CID 58516576
CID 87148264
CID 87148264
CID 87148292
CID 87148292
CID 87148326
CID 87148326
CID 87148357
CID 87148357
CID 87148526
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CID 87148569
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CID 87411620

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-ditert-butylcarbazol-9-yl)-3-[3-[2-(3,6-ditert-butylcarbazol-9-yl)-4-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenoxy]butoxy]-6-(3-fluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-(3,6-ditert-butylcarbazol-9-yl)-3-[3-[2-(3,6-ditert-butylcarbazol-9-yl)-4-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenoxy]butoxy]-6-(3-fluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 87148181) is 2-(3,6-ditert-butylcarbazol-9-yl)-3-[3-[2-(3,6-ditert-butylcarbazol-9-yl)-4-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenoxy]butoxy]-6-(3-fluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-(3,6-ditert-butylcarbazol-9-yl)-3-[3-[2-(3,6-ditert-butylcarbazol-9-yl)-4-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenoxy]butoxy]-6-(3-fluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-(3,6-ditert-butylcarbazol-9-yl)-3-[3-[2-(3,6-ditert-butylcarbazol-9-yl)-4-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenoxy]butoxy]-6-(3-fluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(CCOc1c(C(C)(C)CC(C)(C)C)cc(-c2cccc(F)c2)c(O)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21)Oc1c(C(C)(C)CC(C)(C)C)cc(-c2cccc(F)c2)c(O)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21.
What is the InChIKey of 2-(3,6-ditert-butylcarbazol-9-yl)-3-[3-[2-(3,6-ditert-butylcarbazol-9-yl)-4-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenoxy]butoxy]-6-(3-fluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is KEESCIUHTYTUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H102F2N2O4/c1-50(92-76-66(84(22,23)49-78(5,6)7)47-60(52-27-25-29-58(86)41-52)74(90)72(76)88-69-36-32-55(81(14,15)16)44-63(69)64-45-56(82(17,18)19)33-37-70(64)88)38-39-91-75-65(83(20,21)48-77(2,3)4)46-59(51-26-24-28-57(85)40-51)73(89)71(75)87-67-34-30-53(79(8,9)10)42-61(67)62-43-54(80(11,12)13)31-35-68(62)87/h24-37,40-47,50,89-90H,38-39,48-49H2,1-23H3.
What are the key properties of 2-(3,6-ditert-butylcarbazol-9-yl)-3-[3-[2-(3,6-ditert-butylcarbazol-9-yl)-4-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenoxy]butoxy]-6-(3-fluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
2-(3,6-ditert-butylcarbazol-9-yl)-3-[3-[2-(3,6-ditert-butylcarbazol-9-yl)-4-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenoxy]butoxy]-6-(3-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)-3-[3-[2-(3,6-ditert-butylcarbazol-9-yl)-4-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenoxy]butoxy]-6-(3-fluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 87148181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).