3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;bis((4-tert-butylphenyl)-diphenylsulfanium);3-carboxynaphthalen-2-olate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;octanoate;2-phenylacetate;bis(tetrabutylazanium);triphenylsulfanium

C150H200F4N2O14S3 — CID 159190643

IUPAC3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;bis((4-tert-butylphenyl)-diphenylsulfanium);3-carboxynaphthalen-2-olate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;octanoate;2-phenylacetate;bis(tetrabutylazanium);triphenylsulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].CCCCCCCC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C(O)c1cc2ccccc2cc1[O-].O=C([O-])C(F)(F)C1(O)C2CC3CC(C2)CC1C3.O=C([O-])Cc1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C22H23S.C18H15S.C17H24F2O4.2C16H36N.C12H16F2O3.C11H8O3.C8H8O2.C8H16O2/c2*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)13(17(18,19)14(20)21)23-15(22)16-6-10-3-11(7-16)5-12(4-10)8-16;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;13-12(14,10(15)16)11(17)8-2-6-1-7(4-8)5-9(11)3-6;12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14;9-8(10)6-7-4-2-1-3-5-7;1-2-3-4-5-6-7-8(9)10/h2*4-17H,1-3H3;1-15H;9-13H,3-8H2,1-2H3,(H,20,21);2*5-16H2,1-4H3;6-9,17H,1-5H2,(H,15,16);1-6,12H,(H,13,14);1-5H,6H2,(H,9,10);2-7H2,1H3,(H,9,10)/q3*+1;;2*+1;;;;/p-5
InChIKeyKOAUBNUFFYZOAJ-UHFFFAOYSA-I
MW2427.44 g/mol
LogP32.35
Rot. Bonds49

About 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;bis((4-tert-butylphenyl)-diphenylsulfanium);3-carboxynaphthalen-2-olate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;octanoate;2-phenylacetate;bis(tetrabutylazanium);triphenylsulfanium

3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;bis((4-tert-butylphenyl)-diphenylsulfanium);3-carboxynaphthalen-2-olate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;octanoate;2-phenylacetate;bis(tetrabutylazanium);triphenylsulfanium (PubChem CID 159190643) has the molecular formula C150H200F4N2O14S3 and a molecular weight of 2427.44 g/mol. Its IUPAC name is 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;bis((4-tert-butylphenyl)-diphenylsulfanium);3-carboxynaphthalen-2-olate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;octanoate;2-phenylacetate;bis(tetrabutylazanium);triphenylsulfanium.

Molecular Properties

Compound Name3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;bis((4-tert-butylphenyl)-diphenylsulfanium);3-carboxynaphthalen-2-olate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;octanoate;2-phenylacetate;bis(tetrabutylazanium);triphenylsulfanium
PubChem CID159190643
Molecular FormulaC150H200F4N2O14S3
Molecular Weight2427.44 g/mol
Exact Mass2425.41
IUPAC Name3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;bis((4-tert-butylphenyl)-diphenylsulfanium);3-carboxynaphthalen-2-olate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;octanoate;2-phenylacetate;bis(tetrabutylazanium);triphenylsulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].CCCCCCCC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C(O)c1cc2ccccc2cc1[O-].O=C([O-])C(F)(F)C1(O)C2CC3CC(C2)CC1C3.O=C([O-])Cc1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C22H23S.C18H15S.C17H24F2O4.2C16H36N.C12H16F2O3.C11H8O3.C8H8O2.C8H16O2/c2*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)13(17(18,19)14(20)21)23-15(22)16-6-10-3-11(7-16)5-12(4-10)8-16;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;13-12(14,10(15)16)11(17)8-2-6-1-7(4-8)5-9(11)3-6;12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14;9-8(10)6-7-4-2-1-3-5-7;1-2-3-4-5-6-7-8(9)10/h2*4-17H,1-3H3;1-15H;9-13H,3-8H2,1-2H3,(H,20,21);2*5-16H2,1-4H3;6-9,17H,1-5H2,(H,15,16);1-6,12H,(H,13,14);1-5H,6H2,(H,9,10);2-7H2,1H3,(H,9,10)/q3*+1;;2*+1;;;;/p-5
InChIKeyKOAUBNUFFYZOAJ-UHFFFAOYSA-I
XLogP32.35
TPSA267.41 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds49
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002427.44
LogP ≤ 532.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;bis((4-tert-butylphenyl)-diphenylsulfanium);3-carboxynaphthalen-2-olate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;octanoate;2-phenylacetate;bis(tetrabutylazanium);triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;bis((4-tert-butylphenyl)-diphenylsulfanium);3-carboxynaphthalen-2-olate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;octanoate;2-phenylacetate;bis(tetrabutylazanium);triphenylsulfanium?
The IUPAC name of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;bis((4-tert-butylphenyl)-diphenylsulfanium);3-carboxynaphthalen-2-olate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;octanoate;2-phenylacetate;bis(tetrabutylazanium);triphenylsulfanium (CID 159190643) is 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;bis((4-tert-butylphenyl)-diphenylsulfanium);3-carboxynaphthalen-2-olate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;octanoate;2-phenylacetate;bis(tetrabutylazanium);triphenylsulfanium.
What is the SMILES notation for 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;bis((4-tert-butylphenyl)-diphenylsulfanium);3-carboxynaphthalen-2-olate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;octanoate;2-phenylacetate;bis(tetrabutylazanium);triphenylsulfanium?
The canonical SMILES for 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;bis((4-tert-butylphenyl)-diphenylsulfanium);3-carboxynaphthalen-2-olate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;octanoate;2-phenylacetate;bis(tetrabutylazanium);triphenylsulfanium is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].CCCCCCCC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C(O)c1cc2ccccc2cc1[O-].O=C([O-])C(F)(F)C1(O)C2CC3CC(C2)CC1C3.O=C([O-])Cc1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;bis((4-tert-butylphenyl)-diphenylsulfanium);3-carboxynaphthalen-2-olate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;octanoate;2-phenylacetate;bis(tetrabutylazanium);triphenylsulfanium?
The InChIKey is KOAUBNUFFYZOAJ-UHFFFAOYSA-I. The full InChI is InChI=1S/2C22H23S.C18H15S.C17H24F2O4.2C16H36N.C12H16F2O3.C11H8O3.C8H8O2.C8H16O2/c2*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)13(17(18,19)14(20)21)23-15(22)16-6-10-3-11(7-16)5-12(4-10)8-16;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;13-12(14,10(15)16)11(17)8-2-6-1-7(4-8)5-9(11)3-6;12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14;9-8(10)6-7-4-2-1-3-5-7;1-2-3-4-5-6-7-8(9)10/h2*4-17H,1-3H3;1-15H;9-13H,3-8H2,1-2H3,(H,20,21);2*5-16H2,1-4H3;6-9,17H,1-5H2,(H,15,16);1-6,12H,(H,13,14);1-5H,6H2,(H,9,10);2-7H2,1H3,(H,9,10)/q3*+1;;2*+1;;;;/p-5.
What are the key properties of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;bis((4-tert-butylphenyl)-diphenylsulfanium);3-carboxynaphthalen-2-olate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;octanoate;2-phenylacetate;bis(tetrabutylazanium);triphenylsulfanium?
3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;bis((4-tert-butylphenyl)-diphenylsulfanium);3-carboxynaphthalen-2-olate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;octanoate;2-phenylacetate;bis(tetrabutylazanium);triphenylsulfanium has a molecular weight of 2427.44 g/mol, XLogP of 32.35, 49 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;bis((4-tert-butylphenyl)-diphenylsulfanium);3-carboxynaphthalen-2-olate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;octanoate;2-phenylacetate;bis(tetrabutylazanium);triphenylsulfanium is sourced from PubChem (CID 159190643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).