3-(1-adamantyl)-1-cyclohexyl-2-fluoro-2-methylpropan-1-one;tetrakis(1-(4-tert-butylphenyl)thiolan-1-ium);(2-fluoro-3-methylbutan-2-yl) 2-methylpropanoate;2-fluoro-2-propan-2-ylsulfonylbutane;2-fluoro-N,N,2-trimethylpentanamide;methyl 4-[cyclohexyl(methyl)amino]-3,3-dimethyl-4-oxobutanoate;4-(9H-xanthen-2-yl)-1,4-oxathian-4-ium

C131H205F4N2O11S6+5 — CID 159208010

IUPAC3-(1-adamantyl)-1-cyclohexyl-2-fluoro-2-methylpropan-1-one;tetrakis(1-(4-tert-butylphenyl)thiolan-1-ium);(2-fluoro-3-methylbutan-2-yl) 2-methylpropanoate;2-fluoro-2-propan-2-ylsulfonylbutane;2-fluoro-N,N,2-trimethylpentanamide;methyl 4-[cyclohexyl(methyl)amino]-3,3-dimethyl-4-oxobutanoate;4-(9H-xanthen-2-yl)-1,4-oxathian-4-ium
SMILESCC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(C)C(=O)OC(C)(F)C(C)C.CC(F)(CC12CC3CC(CC(C3)C1)C2)C(=O)C1CCCCC1.CCC(C)(F)S(=O)(=O)C(C)C.CCCC(C)(F)C(=O)N(C)C.COC(=O)CC(C)(C)C(=O)N(C)C1CCCCC1.c1ccc2c(c1)Cc1cc([S+]3CCOCC3)ccc1O2
InChIInChI=1S/C20H31FO.C17H17O2S.C14H25NO3.4C14H21S.C9H17FO2.C8H16FNO.C7H15FO2S/c1-19(21,18(22)17-5-3-2-4-6-17)13-20-10-14-7-15(11-20)9-16(8-14)12-20;1-2-4-16-13(3-1)11-14-12-15(5-6-17(14)19-16)20-9-7-18-8-10-20;1-14(2,10-12(16)18-4)13(17)15(3)11-8-6-5-7-9-11;4*1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15;1-6(2)8(11)12-9(5,10)7(3)4;1-5-6-8(2,9)7(11)10(3)4;1-5-7(4,8)11(9,10)6(2)3/h14-17H,2-13H2,1H3;1-6,12H,7-11H2;11H,5-10H2,1-4H3;4*6-9H,4-5,10-11H2,1-3H3;6-7H,1-5H3;5-6H2,1-4H3;6H,5H2,1-4H3/q;+1;;4*+1;;;
InChIKeyKQCZCESXSDBJBT-UHFFFAOYSA-N
MW2252.48 g/mol
LogP32.28
Rot. Bonds22

About 3-(1-adamantyl)-1-cyclohexyl-2-fluoro-2-methylpropan-1-one;tetrakis(1-(4-tert-butylphenyl)thiolan-1-ium);(2-fluoro-3-methylbutan-2-yl) 2-methylpropanoate;2-fluoro-2-propan-2-ylsulfonylbutane;2-fluoro-N,N,2-trimethylpentanamide;methyl 4-[cyclohexyl(methyl)amino]-3,3-dimethyl-4-oxobutanoate;4-(9H-xanthen-2-yl)-1,4-oxathian-4-ium

3-(1-adamantyl)-1-cyclohexyl-2-fluoro-2-methylpropan-1-one;tetrakis(1-(4-tert-butylphenyl)thiolan-1-ium);(2-fluoro-3-methylbutan-2-yl) 2-methylpropanoate;2-fluoro-2-propan-2-ylsulfonylbutane;2-fluoro-N,N,2-trimethylpentanamide;methyl 4-[cyclohexyl(methyl)amino]-3,3-dimethyl-4-oxobutanoate;4-(9H-xanthen-2-yl)-1,4-oxathian-4-ium (PubChem CID 159208010) has the molecular formula C131H205F4N2O11S6+5 and a molecular weight of 2252.48 g/mol. Its IUPAC name is 3-(1-adamantyl)-1-cyclohexyl-2-fluoro-2-methylpropan-1-one;tetrakis(1-(4-tert-butylphenyl)thiolan-1-ium);(2-fluoro-3-methylbutan-2-yl) 2-methylpropanoate;2-fluoro-2-propan-2-ylsulfonylbutane;2-fluoro-N,N,2-trimethylpentanamide;methyl 4-[cyclohexyl(methyl)amino]-3,3-dimethyl-4-oxobutanoate;4-(9H-xanthen-2-yl)-1,4-oxathian-4-ium.

Molecular Properties

Compound Name3-(1-adamantyl)-1-cyclohexyl-2-fluoro-2-methylpropan-1-one;tetrakis(1-(4-tert-butylphenyl)thiolan-1-ium);(2-fluoro-3-methylbutan-2-yl) 2-methylpropanoate;2-fluoro-2-propan-2-ylsulfonylbutane;2-fluoro-N,N,2-trimethylpentanamide;methyl 4-[cyclohexyl(methyl)amino]-3,3-dimethyl-4-oxobutanoate;4-(9H-xanthen-2-yl)-1,4-oxathian-4-ium
PubChem CID159208010
Molecular FormulaC131H205F4N2O11S6+5
Molecular Weight2252.48 g/mol
Exact Mass2250.38
IUPAC Name3-(1-adamantyl)-1-cyclohexyl-2-fluoro-2-methylpropan-1-one;tetrakis(1-(4-tert-butylphenyl)thiolan-1-ium);(2-fluoro-3-methylbutan-2-yl) 2-methylpropanoate;2-fluoro-2-propan-2-ylsulfonylbutane;2-fluoro-N,N,2-trimethylpentanamide;methyl 4-[cyclohexyl(methyl)amino]-3,3-dimethyl-4-oxobutanoate;4-(9H-xanthen-2-yl)-1,4-oxathian-4-ium
SMILESCC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(C)C(=O)OC(C)(F)C(C)C.CC(F)(CC12CC3CC(CC(C3)C1)C2)C(=O)C1CCCCC1.CCC(C)(F)S(=O)(=O)C(C)C.CCCC(C)(F)C(=O)N(C)C.COC(=O)CC(C)(C)C(=O)N(C)C1CCCCC1.c1ccc2c(c1)Cc1cc([S+]3CCOCC3)ccc1O2
InChIInChI=1S/C20H31FO.C17H17O2S.C14H25NO3.4C14H21S.C9H17FO2.C8H16FNO.C7H15FO2S/c1-19(21,18(22)17-5-3-2-4-6-17)13-20-10-14-7-15(11-20)9-16(8-14)12-20;1-2-4-16-13(3-1)11-14-12-15(5-6-17(14)19-16)20-9-7-18-8-10-20;1-14(2,10-12(16)18-4)13(17)15(3)11-8-6-5-7-9-11;4*1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15;1-6(2)8(11)12-9(5,10)7(3)4;1-5-6-8(2,9)7(11)10(3)4;1-5-7(4,8)11(9,10)6(2)3/h14-17H,2-13H2,1H3;1-6,12H,7-11H2;11H,5-10H2,1-4H3;4*6-9H,4-5,10-11H2,1-3H3;6-7H,1-5H3;5-6H2,1-4H3;6H,5H2,1-4H3/q;+1;;4*+1;;;
InChIKeyKQCZCESXSDBJBT-UHFFFAOYSA-N
XLogP32.28
TPSA162.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002252.48
LogP ≤ 532.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze 3-(1-adamantyl)-1-cyclohexyl-2-fluoro-2-methylpropan-1-one;tetrakis(1-(4-tert-butylphenyl)thiolan-1-ium);(2-fluoro-3-methylbutan-2-yl) 2-methylpropanoate;2-fluoro-2-propan-2-ylsulfonylbutane;2-fluoro-N,N,2-trimethylpentanamide;methyl 4-[cyclohexyl(methyl)amino]-3,3-dimethyl-4-oxobutanoate;4-(9H-xanthen-2-yl)-1,4-oxathian-4-ium with MolForge

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Related Compounds

[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(1-adamantyl)-1,1-difluoro-2-oxopropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-(4-tert-butylphenyl)thiolan-1-ium;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium)
CID 157501995
4-(4-Butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;cyclohexyl 2-cyclopentyl-2-fluoropropanoate;(1-cyclohexyl-2-fluoropropan-2-yl) propanoate;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;2-fluoro-4-methoxy-2-methyl-1-piperidin-1-ylbutan-1-one;3-fluoro-1-methoxy-3-methylsulfonylbutane;2-fluoropropan-2-ylcyclopentane;tetrakis(1-(4-methoxynaphthalen-1-yl)thiolan-1-ium);propan-2-yl 2-fluoro-2-methylpentanoate
CID 160044902
1-adamantylmethyl 1-(2-fluoropropanoyl)piperidine-4-carboxylate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;[2-(cyclohexylmethoxy)-2-oxoethyl]-diphenylsulfanium;N,N-dicyclohexyl-2-fluoropropanamide;1-(2,6-dimethylpiperidin-1-yl)-2-fluoropropan-1-one;1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluoropropan-1-one;4-fluoro-1-(oxolan-2-yl)pentan-3-one;[1-(2-fluoropropanoyl)piperidin-4-yl]methyl adamantane-1-carboxylate;methane;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;(3-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium)
CID 160668556
bis(1-(4-tert-butylphenyl)thiolan-1-ium);(1-cyclohexyl-2-fluoropropan-2-yl)cyclohexane;2-fluorobutan-2-yl cyclohexanecarboxylate;4-fluoro-2,4-dimethylhexan-3-one;2-fluoro-N,N,2-trimethylpentanamide;tris(4-(4-methoxyphenyl)-1,4-oxathian-4-ium);methyl 3-acetyloxy-3-fluorobutanoate;methyl 4-(1-adamantyl)-3-fluoro-3-methyl-4-oxobutanoate;4-(9H-xanthen-2-yl)-1,4-oxathian-4-ium
CID 161755329
1-(1-adamantyl)-2-fluoro-2-methylbutan-1-one;N-cyclohexyl-2-fluoro-4-methoxy-N,2-dimethylbutanamide;(1-cyclopentyl-1-fluoroethyl)sulfonylcyclohexane;ethyl 3-cyclohexyl-2-fluoro-2-methylpropanoate;ethyl 2-fluoro-2-methylpentanoate;3-fluoro-3-methylhexan-2-one;(4-methoxyphenyl)-diphenylsulfanium;propan-2-yl 2,2-dimethylpentanoate;hexakis(triphenylsulfanium)
CID 162231111

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-1-cyclohexyl-2-fluoro-2-methylpropan-1-one;tetrakis(1-(4-tert-butylphenyl)thiolan-1-ium);(2-fluoro-3-methylbutan-2-yl) 2-methylpropanoate;2-fluoro-2-propan-2-ylsulfonylbutane;2-fluoro-N,N,2-trimethylpentanamide;methyl 4-[cyclohexyl(methyl)amino]-3,3-dimethyl-4-oxobutanoate;4-(9H-xanthen-2-yl)-1,4-oxathian-4-ium?
The IUPAC name of 3-(1-adamantyl)-1-cyclohexyl-2-fluoro-2-methylpropan-1-one;tetrakis(1-(4-tert-butylphenyl)thiolan-1-ium);(2-fluoro-3-methylbutan-2-yl) 2-methylpropanoate;2-fluoro-2-propan-2-ylsulfonylbutane;2-fluoro-N,N,2-trimethylpentanamide;methyl 4-[cyclohexyl(methyl)amino]-3,3-dimethyl-4-oxobutanoate;4-(9H-xanthen-2-yl)-1,4-oxathian-4-ium (CID 159208010) is 3-(1-adamantyl)-1-cyclohexyl-2-fluoro-2-methylpropan-1-one;tetrakis(1-(4-tert-butylphenyl)thiolan-1-ium);(2-fluoro-3-methylbutan-2-yl) 2-methylpropanoate;2-fluoro-2-propan-2-ylsulfonylbutane;2-fluoro-N,N,2-trimethylpentanamide;methyl 4-[cyclohexyl(methyl)amino]-3,3-dimethyl-4-oxobutanoate;4-(9H-xanthen-2-yl)-1,4-oxathian-4-ium.
What is the SMILES notation for 3-(1-adamantyl)-1-cyclohexyl-2-fluoro-2-methylpropan-1-one;tetrakis(1-(4-tert-butylphenyl)thiolan-1-ium);(2-fluoro-3-methylbutan-2-yl) 2-methylpropanoate;2-fluoro-2-propan-2-ylsulfonylbutane;2-fluoro-N,N,2-trimethylpentanamide;methyl 4-[cyclohexyl(methyl)amino]-3,3-dimethyl-4-oxobutanoate;4-(9H-xanthen-2-yl)-1,4-oxathian-4-ium?
The canonical SMILES for 3-(1-adamantyl)-1-cyclohexyl-2-fluoro-2-methylpropan-1-one;tetrakis(1-(4-tert-butylphenyl)thiolan-1-ium);(2-fluoro-3-methylbutan-2-yl) 2-methylpropanoate;2-fluoro-2-propan-2-ylsulfonylbutane;2-fluoro-N,N,2-trimethylpentanamide;methyl 4-[cyclohexyl(methyl)amino]-3,3-dimethyl-4-oxobutanoate;4-(9H-xanthen-2-yl)-1,4-oxathian-4-ium is CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(C)C(=O)OC(C)(F)C(C)C.CC(F)(CC12CC3CC(CC(C3)C1)C2)C(=O)C1CCCCC1.CCC(C)(F)S(=O)(=O)C(C)C.CCCC(C)(F)C(=O)N(C)C.COC(=O)CC(C)(C)C(=O)N(C)C1CCCCC1.c1ccc2c(c1)Cc1cc([S+]3CCOCC3)ccc1O2.
What is the InChIKey of 3-(1-adamantyl)-1-cyclohexyl-2-fluoro-2-methylpropan-1-one;tetrakis(1-(4-tert-butylphenyl)thiolan-1-ium);(2-fluoro-3-methylbutan-2-yl) 2-methylpropanoate;2-fluoro-2-propan-2-ylsulfonylbutane;2-fluoro-N,N,2-trimethylpentanamide;methyl 4-[cyclohexyl(methyl)amino]-3,3-dimethyl-4-oxobutanoate;4-(9H-xanthen-2-yl)-1,4-oxathian-4-ium?
The InChIKey is KQCZCESXSDBJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FO.C17H17O2S.C14H25NO3.4C14H21S.C9H17FO2.C8H16FNO.C7H15FO2S/c1-19(21,18(22)17-5-3-2-4-6-17)13-20-10-14-7-15(11-20)9-16(8-14)12-20;1-2-4-16-13(3-1)11-14-12-15(5-6-17(14)19-16)20-9-7-18-8-10-20;1-14(2,10-12(16)18-4)13(17)15(3)11-8-6-5-7-9-11;4*1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15;1-6(2)8(11)12-9(5,10)7(3)4;1-5-6-8(2,9)7(11)10(3)4;1-5-7(4,8)11(9,10)6(2)3/h14-17H,2-13H2,1H3;1-6,12H,7-11H2;11H,5-10H2,1-4H3;4*6-9H,4-5,10-11H2,1-3H3;6-7H,1-5H3;5-6H2,1-4H3;6H,5H2,1-4H3/q;+1;;4*+1;;;.
What are the key properties of 3-(1-adamantyl)-1-cyclohexyl-2-fluoro-2-methylpropan-1-one;tetrakis(1-(4-tert-butylphenyl)thiolan-1-ium);(2-fluoro-3-methylbutan-2-yl) 2-methylpropanoate;2-fluoro-2-propan-2-ylsulfonylbutane;2-fluoro-N,N,2-trimethylpentanamide;methyl 4-[cyclohexyl(methyl)amino]-3,3-dimethyl-4-oxobutanoate;4-(9H-xanthen-2-yl)-1,4-oxathian-4-ium?
3-(1-adamantyl)-1-cyclohexyl-2-fluoro-2-methylpropan-1-one;tetrakis(1-(4-tert-butylphenyl)thiolan-1-ium);(2-fluoro-3-methylbutan-2-yl) 2-methylpropanoate;2-fluoro-2-propan-2-ylsulfonylbutane;2-fluoro-N,N,2-trimethylpentanamide;methyl 4-[cyclohexyl(methyl)amino]-3,3-dimethyl-4-oxobutanoate;4-(9H-xanthen-2-yl)-1,4-oxathian-4-ium has a molecular weight of 2252.48 g/mol, XLogP of 32.28, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-1-cyclohexyl-2-fluoro-2-methylpropan-1-one;tetrakis(1-(4-tert-butylphenyl)thiolan-1-ium);(2-fluoro-3-methylbutan-2-yl) 2-methylpropanoate;2-fluoro-2-propan-2-ylsulfonylbutane;2-fluoro-N,N,2-trimethylpentanamide;methyl 4-[cyclohexyl(methyl)amino]-3,3-dimethyl-4-oxobutanoate;4-(9H-xanthen-2-yl)-1,4-oxathian-4-ium is sourced from PubChem (CID 159208010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).