2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-2-[3-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol

C85H102F6N2O4 — CID 87148526

IUPAC2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-2-[3-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)C1=CC(n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)C(O)(OCCCOc2ccc(C(F)(F)F)cc2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)C(c2cccc(C(F)(F)F)c2)=C1
InChIInChI=1S/C85H102F6N2O4/c1-75(2,3)49-81(19,20)58-45-65(74(94)71(47-58)92-67-32-27-52(77(7,8)9)40-60(67)61-41-53(78(10,11)12)28-33-68(61)92)64-44-57(85(89,90)91)31-36-72(64)96-37-24-38-97-83(95)66(51-25-23-26-56(39-51)84(86,87)88)46-59(82(21,22)50-76(4,5)6)48-73(83)93-69-34-29-54(79(13,14)15)42-62(69)63-43-55(80(16,17)18)30-35-70(63)93/h23,25-36,39-48,73,94-95H,24,37-38,49-50H2,1-22H3
InChIKeyXOVZDYBUYINCNI-UHFFFAOYSA-N
MW1329.75 g/mol
LogP24.41
Rot. Bonds14

About 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-2-[3-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol

2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-2-[3-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 87148526) has the molecular formula C85H102F6N2O4 and a molecular weight of 1329.75 g/mol. Its IUPAC name is 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-2-[3-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-2-[3-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID87148526
Molecular FormulaC85H102F6N2O4
Molecular Weight1329.75 g/mol
Exact Mass1328.77
IUPAC Name2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-2-[3-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)C1=CC(n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)C(O)(OCCCOc2ccc(C(F)(F)F)cc2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)C(c2cccc(C(F)(F)F)c2)=C1
InChIInChI=1S/C85H102F6N2O4/c1-75(2,3)49-81(19,20)58-45-65(74(94)71(47-58)92-67-32-27-52(77(7,8)9)40-60(67)61-41-53(78(10,11)12)28-33-68(61)92)64-44-57(85(89,90)91)31-36-72(64)96-37-24-38-97-83(95)66(51-25-23-26-56(39-51)84(86,87)88)46-59(82(21,22)50-76(4,5)6)48-73(83)93-69-34-29-54(79(13,14)15)42-62(69)63-43-55(80(16,17)18)30-35-70(63)93/h23,25-36,39-48,73,94-95H,24,37-38,49-50H2,1-22H3
InChIKeyXOVZDYBUYINCNI-UHFFFAOYSA-N
XLogP24.41
TPSA68.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001329.75
LogP ≤ 524.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-2-[3-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-2-[3-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 87148526) is 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-2-[3-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-2-[3-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-2-[3-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)C1=CC(n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)C(O)(OCCCOc2ccc(C(F)(F)F)cc2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)C(c2cccc(C(F)(F)F)c2)=C1.
What is the InChIKey of 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-2-[3-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is XOVZDYBUYINCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H102F6N2O4/c1-75(2,3)49-81(19,20)58-45-65(74(94)71(47-58)92-67-32-27-52(77(7,8)9)40-60(67)61-41-53(78(10,11)12)28-33-68(61)92)64-44-57(85(89,90)91)31-36-72(64)96-37-24-38-97-83(95)66(51-25-23-26-56(39-51)84(86,87)88)46-59(82(21,22)50-76(4,5)6)48-73(83)93-69-34-29-54(79(13,14)15)42-62(69)63-43-55(80(16,17)18)30-35-70(63)93/h23,25-36,39-48,73,94-95H,24,37-38,49-50H2,1-22H3.
What are the key properties of 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-2-[3-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-2-[3-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 1329.75 g/mol, XLogP of 24.41, 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-[6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-2-[3-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 87148526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).