1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 17-O-(2-oxooxolan-3-yl) 5-O,7-O,9-O,11-O,13-O-pentakis[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 25-O-(2-propan-2-yl-1-adamantyl) 21-O-(1-propan-2-ylcyclopentyl) 1,1,5,7,9,11,13,17,21,25-decamethylheptacosane-1,5,7,9,11,13,17,21,25-nonacarboxylate;triphenylsulfanium

C207H276F2O43S2+2 — CID 158841476

About 1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 17-O-(2-oxooxolan-3-yl) 5-O,7-O,9-O,11-O,13-O-pentakis[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 25-O-(2-propan-2-yl-1-adamantyl) 21-O-(1-propan-2-ylcyclopentyl) 1,1,5,7,9,11,13,17,21,25-decamethylheptacosane-1,5,7,9,11,13,17,21,25-nonacarboxylate;triphenylsulfanium

1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 17-O-(2-oxooxolan-3-yl) 5-O,7-O,9-O,11-O,13-O-pentakis[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 25-O-(2-propan-2-yl-1-adamantyl) 21-O-(1-propan-2-ylcyclopentyl) 1,1,5,7,9,11,13,17,21,25-decamethylheptacosane-1,5,7,9,11,13,17,21,25-nonacarboxylate;triphenylsulfanium (PubChem CID 158841476) has the molecular formula C207H276F2O43S2+2 and a molecular weight of 3554.57 g/mol. Its IUPAC name is 1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 17-O-(2-oxooxolan-3-yl) 5-O,7-O,9-O,11-O,13-O-pentakis[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 25-O-(2-propan-2-yl-1-adamantyl) 21-O-(1-propan-2-ylcyclopentyl) 1,1,5,7,9,11,13,17,21,25-decamethylheptacosane-1,5,7,9,11,13,17,21,25-nonacarboxylate;triphenylsulfanium.

Molecular Properties

• Compound Name: 1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 17-O-(2-oxooxolan-3-yl) 5-O,7-O,9-O,11-O,13-O-pentakis[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 25-O-(2-propan-2-yl-1-adamantyl) 21-O-(1-propan-2-ylcyclopentyl) 1,1,5,7,9,11,13,17,21,25-decamethylheptacosane-1,5,7,9,11,13,17,21,25-nonacarboxylate;triphenylsulfanium
• PubChem CID: 158841476
• Molecular Formula: C207H276F2O43S2+2
• Molecular Weight: 3554.57 g/mol
• Exact Mass: 3551.88
• IUPAC Name: 1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 17-O-(2-oxooxolan-3-yl) 5-O,7-O,9-O,11-O,13-O-pentakis[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 25-O-(2-propan-2-yl-1-adamantyl) 21-O-(1-propan-2-ylcyclopentyl) 1,1,5,7,9,11,13,17,21,25-decamethylheptacosane-1,5,7,9,11,13,17,21,25-nonacarboxylate;triphenylsulfanium
• SMILES: CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CCCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(=O)OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3)C(=O)OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3)C(=O)OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3)C(=O)OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3)C(=O)OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3)C(=O)OC1CCOC1=O)C(=O)OC1(C(C)C)CCCC1)C(=O)OC12CC3CC(CC(C3)C1C(C)C)C2.CCC12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C141H198O41.C22H23S.C18H15S.C14H20F2O2.C12H20/c1-16-130(8,127(160)182-141-63-82-35-83(64-141)48-86(47-82)108(141)75(2)3)25-20-28-132(10,128(161)181-140(76(4)5)32-17-18-33-140)29-21-26-131(9,126(159)174-97-23-34-163-119(97)152)27-22-31-134(12,122(155)165-66-104(143)176-110-88-38-78-43-93(55-88)115(148)170-99(110)50-78)71-136(14,124(157)167-68-106(145)178-112-90-40-80-45-95(57-90)117(150)172-101(112)52-80)73-137(15,125(158)168-69-107(146)179-113-91-41-81-46-96(58-91)118(151)173-102(113)53-81)72-135(13,123(156)166-67-105(144)177-111-89-39-79-44-94(56-89)116(149)171-100(111)51-79)70-133(11,121(154)164-65-103(142)175-109-87-37-77-42-92(54-87)114(147)169-98(109)49-77)30-19-24-129(6,7)120(153)180-139-61-84-36-85(62-139)60-138(162,59-84)74-139;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;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-2-12-6-9-3-10(7-12)5-11(4-9)8-12/h75-102,108-113,162H,16-74H2,1-15H3;4-17H,1-3H3;1-15H;9-11H,2-8H2,1H3;9-11H,2-8H2,1H3/q;2*+1
• InChIKey: IYHKOYHLUFTMIA-UHFFFAOYSA-N
• XLogP: 37.06
• TPSA: 572.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 43
• Rotatable Bonds: 65
• Heavy Atoms: 254
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3554.57
LogP ≤ 5	37.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 17-O-(2-oxooxolan-3-yl) 5-O,7-O,9-O,11-O,13-O-pentakis[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 25-O-(2-propan-2-yl-1-adamantyl) 21-O-(1-propan-2-ylcyclopentyl) 1,1,5,7,9,11,13,17,21,25-decamethylheptacosane-1,5,7,9,11,13,17,21,25-nonacarboxylate;triphenylsulfanium?

The IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 17-O-(2-oxooxolan-3-yl) 5-O,7-O,9-O,11-O,13-O-pentakis[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 25-O-(2-propan-2-yl-1-adamantyl) 21-O-(1-propan-2-ylcyclopentyl) 1,1,5,7,9,11,13,17,21,25-decamethylheptacosane-1,5,7,9,11,13,17,21,25-nonacarboxylate;triphenylsulfanium (CID 158841476) is 1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 17-O-(2-oxooxolan-3-yl) 5-O,7-O,9-O,11-O,13-O-pentakis[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 25-O-(2-propan-2-yl-1-adamantyl) 21-O-(1-propan-2-ylcyclopentyl) 1,1,5,7,9,11,13,17,21,25-decamethylheptacosane-1,5,7,9,11,13,17,21,25-nonacarboxylate;triphenylsulfanium.

What is the SMILES notation for 1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 17-O-(2-oxooxolan-3-yl) 5-O,7-O,9-O,11-O,13-O-pentakis[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 25-O-(2-propan-2-yl-1-adamantyl) 21-O-(1-propan-2-ylcyclopentyl) 1,1,5,7,9,11,13,17,21,25-decamethylheptacosane-1,5,7,9,11,13,17,21,25-nonacarboxylate;triphenylsulfanium?

The canonical SMILES for 1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 17-O-(2-oxooxolan-3-yl) 5-O,7-O,9-O,11-O,13-O-pentakis[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 25-O-(2-propan-2-yl-1-adamantyl) 21-O-(1-propan-2-ylcyclopentyl) 1,1,5,7,9,11,13,17,21,25-decamethylheptacosane-1,5,7,9,11,13,17,21,25-nonacarboxylate;triphenylsulfanium is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CCCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(=O)OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3)C(=O)OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3)C(=O)OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3)C(=O)OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3)C(=O)OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3)C(=O)OC1CCOC1=O)C(=O)OC1(C(C)C)CCCC1)C(=O)OC12CC3CC(CC(C3)C1C(C)C)C2.CCC12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 17-O-(2-oxooxolan-3-yl) 5-O,7-O,9-O,11-O,13-O-pentakis[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 25-O-(2-propan-2-yl-1-adamantyl) 21-O-(1-propan-2-ylcyclopentyl) 1,1,5,7,9,11,13,17,21,25-decamethylheptacosane-1,5,7,9,11,13,17,21,25-nonacarboxylate;triphenylsulfanium?

The InChIKey is IYHKOYHLUFTMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C141H198O41.C22H23S.C18H15S.C14H20F2O2.C12H20/c1-16-130(8,127(160)182-141-63-82-35-83(64-141)48-86(47-82)108(141)75(2)3)25-20-28-132(10,128(161)181-140(76(4)5)32-17-18-33-140)29-21-26-131(9,126(159)174-97-23-34-163-119(97)152)27-22-31-134(12,122(155)165-66-104(143)176-110-88-38-78-43-93(55-88)115(148)170-99(110)50-78)71-136(14,124(157)167-68-106(145)178-112-90-40-80-45-95(57-90)117(150)172-101(112)52-80)73-137(15,125(158)168-69-107(146)179-113-91-41-81-46-96(58-91)118(151)173-102(113)53-81)72-135(13,123(156)166-67-105(144)177-111-89-39-79-44-94(56-89)116(149)171-100(111)51-79)70-133(11,121(154)164-65-103(142)175-109-87-37-77-42-92(54-87)114(147)169-98(109)49-77)30-19-24-129(6,7)120(153)180-139-61-84-36-85(62-139)60-138(162,59-84)74-139;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;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-2-12-6-9-3-10(7-12)5-11(4-9)8-12/h75-102,108-113,162H,16-74H2,1-15H3;4-17H,1-3H3;1-15H;9-11H,2-8H2,1H3;9-11H,2-8H2,1H3/q;2*+1;;.

What are the key properties of 1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 17-O-(2-oxooxolan-3-yl) 5-O,7-O,9-O,11-O,13-O-pentakis[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 25-O-(2-propan-2-yl-1-adamantyl) 21-O-(1-propan-2-ylcyclopentyl) 1,1,5,7,9,11,13,17,21,25-decamethylheptacosane-1,5,7,9,11,13,17,21,25-nonacarboxylate;triphenylsulfanium?

1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 17-O-(2-oxooxolan-3-yl) 5-O,7-O,9-O,11-O,13-O-pentakis[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 25-O-(2-propan-2-yl-1-adamantyl) 21-O-(1-propan-2-ylcyclopentyl) 1,1,5,7,9,11,13,17,21,25-decamethylheptacosane-1,5,7,9,11,13,17,21,25-nonacarboxylate;triphenylsulfanium has a molecular weight of 3554.57 g/mol, XLogP of 37.06, 65 rotatable bonds, 1 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 17-O-(2-oxooxolan-3-yl) 5-O,7-O,9-O,11-O,13-O-pentakis[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 25-O-(2-propan-2-yl-1-adamantyl) 21-O-(1-propan-2-ylcyclopentyl) 1,1,5,7,9,11,13,17,21,25-decamethylheptacosane-1,5,7,9,11,13,17,21,25-nonacarboxylate;triphenylsulfanium is sourced from PubChem (CID 158841476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).