tert-butyl N-[[3-(3-tert-butyl-2-fluorophenyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;1-(2-chlorophenyl)-2-fluoro-3-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine

C46H55ClF2N2O3S — CID 159399443

IUPACtert-butyl N-[[3-(3-tert-butyl-2-fluorophenyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;1-(2-chlorophenyl)-2-fluoro-3-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine
SMILESCC(C)(C)OC(=O)N=S(C)(=O)c1cccc(-c2cccc(C(C)(C)C)c2F)c1.CC(C)c1cccc(-c2ccccc2Cl)c1F.Cc1cccc(C(C)C)n1
InChIInChI=1S/C22H28FNO3S.C15H14ClF.C9H13N/c1-21(2,3)18-13-9-12-17(19(18)23)15-10-8-11-16(14-15)28(7,26)24-20(25)27-22(4,5)6;1-10(2)11-7-5-8-13(15(11)17)12-6-3-4-9-14(12)16;1-7(2)9-6-4-5-8(3)10-9/h8-14H,1-7H3;3-10H,1-2H3;4-7H,1-3H3
InChIKeyLNDOITZDLSJZNH-UHFFFAOYSA-N
MW789.47 g/mol
LogP13.96
Rot. Bonds5

About tert-butyl N-[[3-(3-tert-butyl-2-fluorophenyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;1-(2-chlorophenyl)-2-fluoro-3-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine

tert-butyl N-[[3-(3-tert-butyl-2-fluorophenyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;1-(2-chlorophenyl)-2-fluoro-3-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine (PubChem CID 159399443) has the molecular formula C46H55ClF2N2O3S and a molecular weight of 789.47 g/mol. Its IUPAC name is tert-butyl N-[[3-(3-tert-butyl-2-fluorophenyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;1-(2-chlorophenyl)-2-fluoro-3-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine.

Molecular Properties

Compound Nametert-butyl N-[[3-(3-tert-butyl-2-fluorophenyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;1-(2-chlorophenyl)-2-fluoro-3-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine
PubChem CID159399443
Molecular FormulaC46H55ClF2N2O3S
Molecular Weight789.47 g/mol
Exact Mass788.36
IUPAC Nametert-butyl N-[[3-(3-tert-butyl-2-fluorophenyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;1-(2-chlorophenyl)-2-fluoro-3-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine
SMILESCC(C)(C)OC(=O)N=S(C)(=O)c1cccc(-c2cccc(C(C)(C)C)c2F)c1.CC(C)c1cccc(-c2ccccc2Cl)c1F.Cc1cccc(C(C)C)n1
InChIInChI=1S/C22H28FNO3S.C15H14ClF.C9H13N/c1-21(2,3)18-13-9-12-17(19(18)23)15-10-8-11-16(14-15)28(7,26)24-20(25)27-22(4,5)6;1-10(2)11-7-5-8-13(15(11)17)12-6-3-4-9-14(12)16;1-7(2)9-6-4-5-8(3)10-9/h8-14H,1-7H3;3-10H,1-2H3;4-7H,1-3H3
InChIKeyLNDOITZDLSJZNH-UHFFFAOYSA-N
XLogP13.96
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.47
LogP ≤ 513.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(3-tert-butyl-2-fluorophenyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;1-(2-chlorophenyl)-2-fluoro-3-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine?
The IUPAC name of tert-butyl N-[[3-(3-tert-butyl-2-fluorophenyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;1-(2-chlorophenyl)-2-fluoro-3-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine (CID 159399443) is tert-butyl N-[[3-(3-tert-butyl-2-fluorophenyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;1-(2-chlorophenyl)-2-fluoro-3-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine.
What is the SMILES notation for tert-butyl N-[[3-(3-tert-butyl-2-fluorophenyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;1-(2-chlorophenyl)-2-fluoro-3-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine?
The canonical SMILES for tert-butyl N-[[3-(3-tert-butyl-2-fluorophenyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;1-(2-chlorophenyl)-2-fluoro-3-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine is CC(C)(C)OC(=O)N=S(C)(=O)c1cccc(-c2cccc(C(C)(C)C)c2F)c1.CC(C)c1cccc(-c2ccccc2Cl)c1F.Cc1cccc(C(C)C)n1.
What is the InChIKey of tert-butyl N-[[3-(3-tert-butyl-2-fluorophenyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;1-(2-chlorophenyl)-2-fluoro-3-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine?
The InChIKey is LNDOITZDLSJZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO3S.C15H14ClF.C9H13N/c1-21(2,3)18-13-9-12-17(19(18)23)15-10-8-11-16(14-15)28(7,26)24-20(25)27-22(4,5)6;1-10(2)11-7-5-8-13(15(11)17)12-6-3-4-9-14(12)16;1-7(2)9-6-4-5-8(3)10-9/h8-14H,1-7H3;3-10H,1-2H3;4-7H,1-3H3.
What are the key properties of tert-butyl N-[[3-(3-tert-butyl-2-fluorophenyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;1-(2-chlorophenyl)-2-fluoro-3-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine?
tert-butyl N-[[3-(3-tert-butyl-2-fluorophenyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;1-(2-chlorophenyl)-2-fluoro-3-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine has a molecular weight of 789.47 g/mol, XLogP of 13.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(3-tert-butyl-2-fluorophenyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;1-(2-chlorophenyl)-2-fluoro-3-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine is sourced from PubChem (CID 159399443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).