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

C41H52FNO2 — CID 123750256

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

2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylcyclohex-2-en-1-one (PubChem CID 123750256) has the molecular formula C41H52FNO2 and a molecular weight of 609.87 g/mol. Its IUPAC name is 2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylcyclohex-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]-4-fluoro-6-methylcyclohex-2-en-1-one
• PubChem CID: 123750256
• Molecular Formula: C41H52FNO2
• Molecular Weight: 609.87 g/mol
• Exact Mass: 609.40
• IUPAC Name: 2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylcyclohex-2-en-1-one
• SMILES: CC1CC(F)C=C(c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c2O)C1=O
• InChI: InChI=1S/C41H52FNO2/c1-24-17-28(42)22-32(36(24)44)31-18-27(41(11,12)23-38(2,3)4)21-35(37(31)45)43-33-19-25(39(5,6)7)13-15-29(33)30-16-14-26(20-34(30)43)40(8,9)10/h13-16,18-22,24,28,45H,17,23H2,1-12H3
• InChIKey: MLQLZGMXVBSHPA-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 42.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.87
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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]-4-fluoro-6-methylcyclohex-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]-4-fluoro-6-methylcyclohex-2-en-1-one (CID 123750256) is 2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylcyclohex-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]-4-fluoro-6-methylcyclohex-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]-4-fluoro-6-methylcyclohex-2-en-1-one is CC1CC(F)C=C(c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c2O)C1=O.

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

The InChIKey is MLQLZGMXVBSHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52FNO2/c1-24-17-28(42)22-32(36(24)44)31-18-27(41(11,12)23-38(2,3)4)21-35(37(31)45)43-33-19-25(39(5,6)7)13-15-29(33)30-16-14-26(20-34(30)43)40(8,9)10/h13-16,18-22,24,28,45H,17,23H2,1-12H3.

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

2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylcyclohex-2-en-1-one has a molecular weight of 609.87 g/mol, XLogP of 11.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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]-4-fluoro-6-methylcyclohex-2-en-1-one is sourced from PubChem (CID 123750256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).