adamantane-1-carboxylate;3-benzoylbenzoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;triphenylsulfanium

C131H134O11S4 — CID 157288758

IUPACadamantane-1-carboxylate;3-benzoylbenzoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;triphenylsulfanium
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(O)c1cc2ccccc2cc1[O-].O=C([O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C1CCCCC1.O=C([O-])c1cccc(C(=O)c2ccccc2)c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H31S.C22H23OS.C22H23S.C18H15S.C14H10O3.C11H8O3.C11H16O2.C7H12O2/c1-25(2,3)20-12-16-23(17-13-20)27(22-10-8-7-9-11-22)24-18-14-21(15-19-24)26(4,5)6;1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;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;15-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(16)17;12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;8-7(9)6-4-2-1-3-5-6/h7-19H,1-6H3;4-17H,1-3H3;4-17H,1-3H3;1-15H;1-9H,(H,16,17);1-6,12H,(H,13,14);7-9H,1-6H2,(H,12,13);6H,1-5H2,(H,8,9)/q4*+1;;;;/p-4
InChIKeyBANWZQPVYNMUPI-UHFFFAOYSA-J
MW2012.77 g/mol
LogP28.36
Rot. Bonds19

About adamantane-1-carboxylate;3-benzoylbenzoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;triphenylsulfanium

adamantane-1-carboxylate;3-benzoylbenzoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;triphenylsulfanium (PubChem CID 157288758) has the molecular formula C131H134O11S4 and a molecular weight of 2012.77 g/mol. Its IUPAC name is adamantane-1-carboxylate;3-benzoylbenzoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;triphenylsulfanium.

Molecular Properties

Compound Nameadamantane-1-carboxylate;3-benzoylbenzoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;triphenylsulfanium
PubChem CID157288758
Molecular FormulaC131H134O11S4
Molecular Weight2012.77 g/mol
Exact Mass2010.88
IUPAC Nameadamantane-1-carboxylate;3-benzoylbenzoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;triphenylsulfanium
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(O)c1cc2ccccc2cc1[O-].O=C([O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C1CCCCC1.O=C([O-])c1cccc(C(=O)c2ccccc2)c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H31S.C22H23OS.C22H23S.C18H15S.C14H10O3.C11H8O3.C11H16O2.C7H12O2/c1-25(2,3)20-12-16-23(17-13-20)27(22-10-8-7-9-11-22)24-18-14-21(15-19-24)26(4,5)6;1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;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;15-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(16)17;12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;8-7(9)6-4-2-1-3-5-6/h7-19H,1-6H3;4-17H,1-3H3;4-17H,1-3H3;1-15H;1-9H,(H,16,17);1-6,12H,(H,13,14);7-9H,1-6H2,(H,12,13);6H,1-5H2,(H,8,9)/q4*+1;;;;/p-4
InChIKeyBANWZQPVYNMUPI-UHFFFAOYSA-J
XLogP28.36
TPSA207.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms146
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002012.77
LogP ≤ 528.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze adamantane-1-carboxylate;3-benzoylbenzoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;triphenylsulfanium with MolForge

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Related Compounds

Bis[3-[[4-[(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)-carbonyl]-4-methoxyphenyl]sulfide
CID 10842569
Bis[3-[[4-[(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)-carbonyl]-3-methoxy-2,5,6-triimethylphenoxy]carbonyl]-4-methoxyphenyl]sulphide
CID 16138504
2-Methoxy-4-[2-methoxy-4-[2-methoxy-5-(4-methoxyphenyl)sulfanylbenzoyl]oxy-3,5,6-trimethylbenzoyl]oxy-3,5,6-trimethylbenzoic acid
CID 44365796
4-[2,2-dimethyl-4-(5-methylthiophen-2-yl)benzo[g]chromen-7-yl]benzoic acid;4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid
CID 44377454
4-(4-Tert-butylphenyl)sulfanyl-2-[3,5-difluoro-4-[[4-[2-(4-pentylphenyl)ethyl]cyclohexyl]methoxy]phenyl]-1-hydroxyanthracene-9,10-dione
CID 57654707
[2,6-Difluoro-4-[4-(4-hydroxy-9,10-dioxoanthracen-1-yl)sulfanylphenyl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 59342724
3-[(4-Fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxy-7-[3-[(2-hydroxy-4-oxothiochromen-3-yl)-(3,4,5-trifluorophenyl)methyl]-2-methyl-4-oxothiochromen-6-yl]chromen-2-one
CID 90955221
2-Ethyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid
CID 143253117
2-(Adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate;octanoate;2-phenylacetate;tetrakis(triphenylsulfanium)
CID 157728601
Adamantane-1-carboxylate;3-benzoylbenzoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium)
CID 159028028
1-Anthracen-2-ylethyl 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;methyl 5-butan-2-yl-2-hydroxybenzoate;triphenylsulfanium
CID 159202589
Adamantane-1-carboxylate;3-benzoylbenzoate;bis(4-tert-butylphenyl)-phenylsulfanium;4-tert-butylbenzoate;(4-tert-butylphenyl)-diphenylsulfanium;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium)
CID 160480448

Frequently Asked Questions

What is the IUPAC name of adamantane-1-carboxylate;3-benzoylbenzoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;triphenylsulfanium?
The IUPAC name of adamantane-1-carboxylate;3-benzoylbenzoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;triphenylsulfanium (CID 157288758) is adamantane-1-carboxylate;3-benzoylbenzoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;triphenylsulfanium.
What is the SMILES notation for adamantane-1-carboxylate;3-benzoylbenzoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;triphenylsulfanium?
The canonical SMILES for adamantane-1-carboxylate;3-benzoylbenzoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;triphenylsulfanium is CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(O)c1cc2ccccc2cc1[O-].O=C([O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C1CCCCC1.O=C([O-])c1cccc(C(=O)c2ccccc2)c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of adamantane-1-carboxylate;3-benzoylbenzoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;triphenylsulfanium?
The InChIKey is BANWZQPVYNMUPI-UHFFFAOYSA-J. The full InChI is InChI=1S/C26H31S.C22H23OS.C22H23S.C18H15S.C14H10O3.C11H8O3.C11H16O2.C7H12O2/c1-25(2,3)20-12-16-23(17-13-20)27(22-10-8-7-9-11-22)24-18-14-21(15-19-24)26(4,5)6;1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;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;15-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(16)17;12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;8-7(9)6-4-2-1-3-5-6/h7-19H,1-6H3;4-17H,1-3H3;4-17H,1-3H3;1-15H;1-9H,(H,16,17);1-6,12H,(H,13,14);7-9H,1-6H2,(H,12,13);6H,1-5H2,(H,8,9)/q4*+1;;;;/p-4.
What are the key properties of adamantane-1-carboxylate;3-benzoylbenzoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;triphenylsulfanium?
adamantane-1-carboxylate;3-benzoylbenzoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;triphenylsulfanium has a molecular weight of 2012.77 g/mol, XLogP of 28.36, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane-1-carboxylate;3-benzoylbenzoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;triphenylsulfanium is sourced from PubChem (CID 157288758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).