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

C40H49F2NO2 — CID 123525952

IUPAC2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorocyclohex-2-en-1-one
SMILESCC(C)(C)CC(C)(C)c1cc(C2=CC(F)CC(F)C2=O)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1
InChIInChI=1S/C40H49F2NO2/c1-37(2,3)22-40(10,11)25-18-29(30-20-26(41)21-31(42)35(30)44)36(45)34(19-25)43-32-14-12-23(38(4,5)6)16-27(32)28-17-24(39(7,8)9)13-15-33(28)43/h12-20,26,31,45H,21-22H2,1-11H3
InChIKeyCCDXJLJVGNDACP-UHFFFAOYSA-N
MW613.83 g/mol
LogP10.83
Rot. Bonds4

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

2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorocyclohex-2-en-1-one (PubChem CID 123525952) has the molecular formula C40H49F2NO2 and a molecular weight of 613.83 g/mol. Its IUPAC name is 2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorocyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorocyclohex-2-en-1-one
PubChem CID123525952
Molecular FormulaC40H49F2NO2
Molecular Weight613.83 g/mol
Exact Mass613.37
IUPAC Name2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorocyclohex-2-en-1-one
SMILESCC(C)(C)CC(C)(C)c1cc(C2=CC(F)CC(F)C2=O)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1
InChIInChI=1S/C40H49F2NO2/c1-37(2,3)22-40(10,11)25-18-29(30-20-26(41)21-31(42)35(30)44)36(45)34(19-25)43-32-14-12-23(38(4,5)6)16-27(32)28-17-24(39(7,8)9)13-15-33(28)43/h12-20,26,31,45H,21-22H2,1-11H3
InChIKeyCCDXJLJVGNDACP-UHFFFAOYSA-N
XLogP10.83
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.83
LogP ≤ 510.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-9-methyl-3,4-dihydrocarbazol-1-one
CID 90667037
3-(2,7-di-tert-butyl-9H-carbazol9-yl)-5'-fluoro-3'-methyl-5-(2,4,4trimethylpentan-2-yl)-[1,1'-biphenyl]2,2'-diol
CID 123572932
3-(2,7-di-tert-butyl-9H-carbazol-9-yl)5'-fluoro-5-(2,4,4-trimethylpentan-2-yl)[1,1'-biphenyl]-2,2'-diol
CID 138987021
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
2-[3-(2,7-Ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorocyclohex-2-en-1-one
CID 123165895
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
2-[3-(2,7-Ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorocyclohex-2-en-1-one
CID 123420406
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
3-[3-[[1-(3,5-Dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]benzoic acid
CID 135796793
2-[3-[3-[[1-(3,5-Dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]phenyl]-2-methylpropanoic acid
CID 135796795
3-[3-[[1-(3,4-Dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]benzoic acid
CID 135796801
3-[3-[[3-(3,5-Dimethylphenyl)-2-hydroxyphenyl]iminomethyl]-5-fluoro-2-hydroxyindol-1-yl]benzoic acid
CID 135796839

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]-4,6-difluorocyclohex-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]-4,6-difluorocyclohex-2-en-1-one (CID 123525952) is 2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorocyclohex-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]-4,6-difluorocyclohex-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]-4,6-difluorocyclohex-2-en-1-one is CC(C)(C)CC(C)(C)c1cc(C2=CC(F)CC(F)C2=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]-4,6-difluorocyclohex-2-en-1-one?
The InChIKey is CCDXJLJVGNDACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49F2NO2/c1-37(2,3)22-40(10,11)25-18-29(30-20-26(41)21-31(42)35(30)44)36(45)34(19-25)43-32-14-12-23(38(4,5)6)16-27(32)28-17-24(39(7,8)9)13-15-33(28)43/h12-20,26,31,45H,21-22H2,1-11H3.
What are the key properties of 2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorocyclohex-2-en-1-one?
2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorocyclohex-2-en-1-one has a molecular weight of 613.83 g/mol, XLogP of 10.83, 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]-4,6-difluorocyclohex-2-en-1-one is sourced from PubChem (CID 123525952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).