2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxycyclopentyl]oxy-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol

C85H104F2N2O4 — CID 87148264

IUPAC2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxycyclopentyl]oxy-5-fluorophenyl]-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)(OC2CCC(Oc3ccc(F)cc3-c3cc(C(C)(C)CC(C)(C)C)cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c3O)C2)C(c2cccc(F)c2)=C1
InChIInChI=1S/C85H104F2N2O4/c1-77(2,3)49-83(19,20)56-43-67(76(90)73(45-56)88-69-33-26-52(79(7,8)9)39-62(69)63-40-53(80(10,11)12)27-34-70(63)88)66-47-59(87)30-37-74(66)92-60-31-32-61(48-60)93-85(91)68(51-24-23-25-58(86)38-51)44-57(84(21,22)50-78(4,5)6)46-75(85)89-71-35-28-54(81(13,14)15)41-64(71)65-42-55(82(16,17)18)29-36-72(65)89/h23-30,33-47,60-61,75,90-91H,31-32,48-50H2,1-22H3
InChIKeyPKYCUQBDRCFIGT-UHFFFAOYSA-N
MW1255.77 g/mol
LogP23.18
Rot. Bonds12

About 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxycyclopentyl]oxy-5-fluorophenyl]-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-fluorophenyl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxycyclopentyl]oxy-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 87148264) has the molecular formula C85H104F2N2O4 and a molecular weight of 1255.77 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-fluorophenyl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxycyclopentyl]oxy-5-fluorophenyl]-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-fluorophenyl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxycyclopentyl]oxy-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID87148264
Molecular FormulaC85H104F2N2O4
Molecular Weight1255.77 g/mol
Exact Mass1254.80
IUPAC Name2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxycyclopentyl]oxy-5-fluorophenyl]-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)(OC2CCC(Oc3ccc(F)cc3-c3cc(C(C)(C)CC(C)(C)C)cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c3O)C2)C(c2cccc(F)c2)=C1
InChIInChI=1S/C85H104F2N2O4/c1-77(2,3)49-83(19,20)56-43-67(76(90)73(45-56)88-69-33-26-52(79(7,8)9)39-62(69)63-40-53(80(10,11)12)27-34-70(63)88)66-47-59(87)30-37-74(66)92-60-31-32-61(48-60)93-85(91)68(51-24-23-25-58(86)38-51)44-57(84(21,22)50-78(4,5)6)46-75(85)89-71-35-28-54(81(13,14)15)41-64(71)65-42-55(82(16,17)18)29-36-72(65)89/h23-30,33-47,60-61,75,90-91H,31-32,48-50H2,1-22H3
InChIKeyPKYCUQBDRCFIGT-UHFFFAOYSA-N
XLogP23.18
TPSA68.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001255.77
LogP ≤ 523.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxycyclopentyl]oxy-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-[6-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxycyclopentyl]oxy-5-fluorophenyl]-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-fluorophenyl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxycyclopentyl]oxy-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 87148264) is 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxycyclopentyl]oxy-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-[6-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxycyclopentyl]oxy-5-fluorophenyl]-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-fluorophenyl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxycyclopentyl]oxy-5-fluorophenyl]-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)(OC2CCC(Oc3ccc(F)cc3-c3cc(C(C)(C)CC(C)(C)C)cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c3O)C2)C(c2cccc(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-fluorophenyl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxycyclopentyl]oxy-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is PKYCUQBDRCFIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H104F2N2O4/c1-77(2,3)49-83(19,20)56-43-67(76(90)73(45-56)88-69-33-26-52(79(7,8)9)39-62(69)63-40-53(80(10,11)12)27-34-70(63)88)66-47-59(87)30-37-74(66)92-60-31-32-61(48-60)93-85(91)68(51-24-23-25-58(86)38-51)44-57(84(21,22)50-78(4,5)6)46-75(85)89-71-35-28-54(81(13,14)15)41-64(71)65-42-55(82(16,17)18)29-36-72(65)89/h23-30,33-47,60-61,75,90-91H,31-32,48-50H2,1-22H3.
What are the key properties of 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxycyclopentyl]oxy-5-fluorophenyl]-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-fluorophenyl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxycyclopentyl]oxy-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 1255.77 g/mol, XLogP of 23.18, 12 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-fluorophenyl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxycyclopentyl]oxy-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 87148264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).