2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-[2-[3-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-5-fluoro-2-oxocyclohex-3-en-1-yl]ethyl]-4-fluorocyclohex-2-en-1-one

C82H102F2N2O4 — CID 123157488

About 2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-[2-[3-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-5-fluoro-2-oxocyclohex-3-en-1-yl]ethyl]-4-fluorocyclohex-2-en-1-one

2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-[2-[3-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-5-fluoro-2-oxocyclohex-3-en-1-yl]ethyl]-4-fluorocyclohex-2-en-1-one (PubChem CID 123157488) has the molecular formula C82H102F2N2O4 and a molecular weight of 1217.72 g/mol. Its IUPAC name is 2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-[2-[3-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-5-fluoro-2-oxocyclohex-3-en-1-yl]ethyl]-4-fluorocyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-[2-[3-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-5-fluoro-2-oxocyclohex-3-en-1-yl]ethyl]-4-fluorocyclohex-2-en-1-one
• PubChem CID: 123157488
• Molecular Formula: C82H102F2N2O4
• Molecular Weight: 1217.72 g/mol
• Exact Mass: 1216.78
• IUPAC Name: 2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-[2-[3-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-5-fluoro-2-oxocyclohex-3-en-1-yl]ethyl]-4-fluorocyclohex-2-en-1-one
• SMILES: CC(C)(C)CC(C)(C)c1cc(C2=CC(F)CC(CCC3CC(F)C=C(c4cc(C(C)(C)CC(C)(C)C)cc(-n5c6cc(C(C)(C)C)ccc6c6ccc(C(C)(C)C)cc65)c4O)C3=O)C2=O)c(O)c(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1
• InChI: InChI=1S/C82H102F2N2O4/c1-75(2,3)45-81(19,20)53-35-61(73(89)69(41-53)85-65-37-49(77(7,8)9)25-29-57(65)58-30-26-50(38-66(58)85)78(10,11)12)63-43-55(83)33-47(71(63)87)23-24-48-34-56(84)44-64(72(48)88)62-36-54(82(21,22)46-76(4,5)6)42-70(74(62)90)86-67-39-51(79(13,14)15)27-31-59(67)60-32-28-52(40-68(60)86)80(16,17)18/h25-32,35-44,47-48,55-56,89-90H,23-24,33-34,45-46H2,1-22H3
• InChIKey: BVOGJKHILGKBEE-UHFFFAOYSA-N
• XLogP: 22.01
• TPSA: 84.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1217.72
LogP ≤ 5	22.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-[2-[3-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-5-fluoro-2-oxocyclohex-3-en-1-yl]ethyl]-4-fluorocyclohex-2-en-1-one?

The IUPAC name of 2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-[2-[3-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-5-fluoro-2-oxocyclohex-3-en-1-yl]ethyl]-4-fluorocyclohex-2-en-1-one (CID 123157488) is 2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-[2-[3-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-5-fluoro-2-oxocyclohex-3-en-1-yl]ethyl]-4-fluorocyclohex-2-en-1-one.

What is the SMILES notation for 2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-[2-[3-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-5-fluoro-2-oxocyclohex-3-en-1-yl]ethyl]-4-fluorocyclohex-2-en-1-one?

The canonical SMILES for 2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-[2-[3-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-5-fluoro-2-oxocyclohex-3-en-1-yl]ethyl]-4-fluorocyclohex-2-en-1-one is CC(C)(C)CC(C)(C)c1cc(C2=CC(F)CC(CCC3CC(F)C=C(c4cc(C(C)(C)CC(C)(C)C)cc(-n5c6cc(C(C)(C)C)ccc6c6ccc(C(C)(C)C)cc65)c4O)C3=O)C2=O)c(O)c(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1.

What is the InChIKey of 2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-[2-[3-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-5-fluoro-2-oxocyclohex-3-en-1-yl]ethyl]-4-fluorocyclohex-2-en-1-one?

The InChIKey is BVOGJKHILGKBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H102F2N2O4/c1-75(2,3)45-81(19,20)53-35-61(73(89)69(41-53)85-65-37-49(77(7,8)9)25-29-57(65)58-30-26-50(38-66(58)85)78(10,11)12)63-43-55(83)33-47(71(63)87)23-24-48-34-56(84)44-64(72(48)88)62-36-54(82(21,22)46-76(4,5)6)42-70(74(62)90)86-67-39-51(79(13,14)15)27-31-59(67)60-32-28-52(40-68(60)86)80(16,17)18/h25-32,35-44,47-48,55-56,89-90H,23-24,33-34,45-46H2,1-22H3.

What are the key properties of 2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-[2-[3-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-5-fluoro-2-oxocyclohex-3-en-1-yl]ethyl]-4-fluorocyclohex-2-en-1-one?

2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-[2-[3-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-5-fluoro-2-oxocyclohex-3-en-1-yl]ethyl]-4-fluorocyclohex-2-en-1-one has a molecular weight of 1217.72 g/mol, XLogP of 22.01, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-[2-[3-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-5-fluoro-2-oxocyclohex-3-en-1-yl]ethyl]-4-fluorocyclohex-2-en-1-one is sourced from PubChem (CID 123157488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).