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

C40H50FNO2 — CID 123175299

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

2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorocyclohex-2-en-1-one (PubChem CID 123175299) has the molecular formula C40H50FNO2 and a molecular weight of 595.84 g/mol. Its IUPAC name is 2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorocyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorocyclohex-2-en-1-one
• PubChem CID: 123175299
• Molecular Formula: C40H50FNO2
• Molecular Weight: 595.84 g/mol
• Exact Mass: 595.38
• IUPAC Name: 2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorocyclohex-2-en-1-one
• SMILES: CC(C)(C)CC(C)(C)c1cc(C2=CC(F)CCC2=O)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1
• InChI: InChI=1S/C40H50FNO2/c1-37(2,3)23-40(10,11)26-20-31(30-22-27(41)14-17-35(30)43)36(44)34(21-26)42-32-15-12-24(38(4,5)6)18-28(32)29-19-25(39(7,8)9)13-16-33(29)42/h12-13,15-16,18-22,27,44H,14,17,23H2,1-11H3
• InChIKey: BOURJIHCMXZIGL-UHFFFAOYSA-N
• XLogP: 10.88
• TPSA: 42.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.84
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorocyclohex-2-en-1-one (CID 123175299) is 2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorocyclohex-2-en-1-one.

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

The canonical SMILES for 2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorocyclohex-2-en-1-one is CC(C)(C)CC(C)(C)c1cc(C2=CC(F)CCC2=O)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1.

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

The InChIKey is BOURJIHCMXZIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50FNO2/c1-37(2,3)23-40(10,11)26-20-31(30-22-27(41)14-17-35(30)43)36(44)34(21-26)42-32-15-12-24(38(4,5)6)18-28(32)29-19-25(39(7,8)9)13-16-33(29)42/h12-13,15-16,18-22,27,44H,14,17,23H2,1-11H3.

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

2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorocyclohex-2-en-1-one has a molecular weight of 595.84 g/mol, XLogP of 10.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorocyclohex-2-en-1-one is sourced from PubChem (CID 123175299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).