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

C41H50FNO2 — CID 123572932

IUPAC2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenol
SMILESCc1cc(F)cc(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c2O)c1O
InChIInChI=1S/C41H50FNO2/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/h13-22,44-45H,23H2,1-12H3
InChIKeyHSAPQKBAYFFGFV-UHFFFAOYSA-N
MW607.85 g/mol
LogP11.62
Rot. Bonds4

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

2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenol (PubChem CID 123572932) has the molecular formula C41H50FNO2 and a molecular weight of 607.85 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-methylphenol.

Molecular Properties

Compound Name2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenol
PubChem CID123572932
Molecular FormulaC41H50FNO2
Molecular Weight607.85 g/mol
Exact Mass607.38
IUPAC Name2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenol
SMILESCc1cc(F)cc(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c2O)c1O
InChIInChI=1S/C41H50FNO2/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/h13-22,44-45H,23H2,1-12H3
InChIKeyHSAPQKBAYFFGFV-UHFFFAOYSA-N
XLogP11.62
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.85
LogP ≤ 511.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-methylphenol?
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-methylphenol (CID 123572932) is 2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenol.
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-methylphenol?
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-methylphenol is Cc1cc(F)cc(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c2O)c1O.
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-methylphenol?
The InChIKey is HSAPQKBAYFFGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50FNO2/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/h13-22,44-45H,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-methylphenol?
2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenol has a molecular weight of 607.85 g/mol, XLogP of 11.62, 4 rotatable bonds, 2 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-methylphenol is sourced from PubChem (CID 123572932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).