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

C85H100F8N2O4 — CID 87411620

IUPAC2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluoro-3-(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)(OCCCOc2c(-c3cc(C(C)(C)CC(C)(C)C)cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c3O)cc(F)cc2C(F)(F)F)C(c2cc(F)cc(C(F)(F)F)c2)=C1
InChIInChI=1S/C85H100F8N2O4/c1-75(2,3)47-81(19,20)54-41-63(73(96)71(43-54)94-67-28-24-50(77(7,8)9)37-59(67)60-38-51(78(10,11)12)25-29-68(60)94)64-45-58(87)46-66(85(91,92)93)74(64)98-32-23-33-99-83(97)65(49-34-56(84(88,89)90)36-57(86)35-49)42-55(82(21,22)48-76(4,5)6)44-72(83)95-69-30-26-52(79(13,14)15)39-61(69)62-40-53(80(16,17)18)27-31-70(62)95/h24-31,34-46,72,96-97H,23,32-33,47-48H2,1-22H3
InChIKeyDWTDMFRATRTFLC-UHFFFAOYSA-N
MW1365.73 g/mol
LogP24.69
Rot. Bonds14

About 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluoro-3-(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)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluoro-3-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 87411620) has the molecular formula C85H100F8N2O4 and a molecular weight of 1365.73 g/mol. Its IUPAC name is 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluoro-3-(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)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluoro-3-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID87411620
Molecular FormulaC85H100F8N2O4
Molecular Weight1365.73 g/mol
Exact Mass1364.76
IUPAC Name2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluoro-3-(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)(OCCCOc2c(-c3cc(C(C)(C)CC(C)(C)C)cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c3O)cc(F)cc2C(F)(F)F)C(c2cc(F)cc(C(F)(F)F)c2)=C1
InChIInChI=1S/C85H100F8N2O4/c1-75(2,3)47-81(19,20)54-41-63(73(96)71(43-54)94-67-28-24-50(77(7,8)9)37-59(67)60-38-51(78(10,11)12)25-29-68(60)94)64-45-58(87)46-66(85(91,92)93)74(64)98-32-23-33-99-83(97)65(49-34-56(84(88,89)90)36-57(86)35-49)42-55(82(21,22)48-76(4,5)6)44-72(83)95-69-30-26-52(79(13,14)15)39-61(69)62-40-53(80(16,17)18)27-31-70(62)95/h24-31,34-46,72,96-97H,23,32-33,47-48H2,1-22H3
InChIKeyDWTDMFRATRTFLC-UHFFFAOYSA-N
XLogP24.69
TPSA68.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001365.73
LogP ≤ 524.69
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)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluoro-3-(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)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluoro-3-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 87411620) is 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluoro-3-(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)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluoro-3-(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)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluoro-3-(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)(OCCCOc2c(-c3cc(C(C)(C)CC(C)(C)C)cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c3O)cc(F)cc2C(F)(F)F)C(c2cc(F)cc(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)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluoro-3-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is DWTDMFRATRTFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H100F8N2O4/c1-75(2,3)47-81(19,20)54-41-63(73(96)71(43-54)94-67-28-24-50(77(7,8)9)37-59(67)60-38-51(78(10,11)12)25-29-68(60)94)64-45-58(87)46-66(85(91,92)93)74(64)98-32-23-33-99-83(97)65(49-34-56(84(88,89)90)36-57(86)35-49)42-55(82(21,22)48-76(4,5)6)44-72(83)95-69-30-26-52(79(13,14)15)39-61(69)62-40-53(80(16,17)18)27-31-70(62)95/h24-31,34-46,72,96-97H,23,32-33,47-48H2,1-22H3.
What are the key properties of 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluoro-3-(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)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluoro-3-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 1365.73 g/mol, XLogP of 24.69, 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)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluoro-3-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 87411620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).