bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1,4-dimethylpiperazine);bis(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);1-(4-methoxyphenyl)piperidine;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium

C172H273IN13O6S6+7 — CID 158554563

IUPACbis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1,4-dimethylpiperazine);bis(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);1-(4-methoxyphenyl)piperidine;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium
SMILESCC(C)(C)C(=O)C[S+]1CCCC1.CC(C)(C)C(=O)C[S+]1CCCC1.CCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CN1CCC(N2CCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCN(C)CC1.CN1CCN(C)CC1.COc1ccc(N2CCCCC2)cc1.Cc1ccc(C(=O)C(C)(C)[S+]2CCCC2)cc1.O=C(C[S+]1CCCC1)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H30I.C18H23OS.C18H15S.C15H21OS.C12H17NO.C12H15OS.3C11H22N2.C10H20N2.2C10H19OS.2C6H14N2/c1-7-21(3,4)17-9-13-19(14-10-17)23-20-15-11-18(12-16-20)22(5,6)8-2;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12-6-8-13(9-7-12)14(16)15(2,3)17-10-4-5-11-17;1-14-12-7-5-11(6-8-12)13-9-3-2-4-10-13;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;3*1-12-9-5-11(6-10-12)13-7-3-2-4-8-13;1-11-8-4-10(5-9-11)12-6-2-3-7-12;2*1-10(2,3)9(11)8-12-6-4-5-7-12;2*1-7-3-5-8(2)6-4-7/h9-16H,7-8H2,1-6H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;6-9H,4-5,10-11H2,1-3H3;5-8H,2-4,9-10H2,1H3;1-3,6-7H,4-5,8-10H2;3*11H,2-10H2,1H3;10H,2-9H2,1H3;2*4-8H2,1-3H3;2*3-6H2,1-2H3/q4*+1;;+1;;;;;2*+1;;
InChIKeyHQCYFBZFWZUNAM-UHFFFAOYSA-N
MW2938.47 g/mol
LogP30.73
Rot. Bonds30

About bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1,4-dimethylpiperazine);bis(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);1-(4-methoxyphenyl)piperidine;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium

bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1,4-dimethylpiperazine);bis(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);1-(4-methoxyphenyl)piperidine;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium (PubChem CID 158554563) has the molecular formula C172H273IN13O6S6+7 and a molecular weight of 2938.47 g/mol. Its IUPAC name is bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1,4-dimethylpiperazine);bis(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);1-(4-methoxyphenyl)piperidine;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium.

Molecular Properties

Compound Namebis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1,4-dimethylpiperazine);bis(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);1-(4-methoxyphenyl)piperidine;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium
PubChem CID158554563
Molecular FormulaC172H273IN13O6S6+7
Molecular Weight2938.47 g/mol
Exact Mass2935.88
IUPAC Namebis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1,4-dimethylpiperazine);bis(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);1-(4-methoxyphenyl)piperidine;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium
SMILESCC(C)(C)C(=O)C[S+]1CCCC1.CC(C)(C)C(=O)C[S+]1CCCC1.CCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CN1CCC(N2CCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCN(C)CC1.CN1CCN(C)CC1.COc1ccc(N2CCCCC2)cc1.Cc1ccc(C(=O)C(C)(C)[S+]2CCCC2)cc1.O=C(C[S+]1CCCC1)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H30I.C18H23OS.C18H15S.C15H21OS.C12H17NO.C12H15OS.3C11H22N2.C10H20N2.2C10H19OS.2C6H14N2/c1-7-21(3,4)17-9-13-19(14-10-17)23-20-15-11-18(12-16-20)22(5,6)8-2;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12-6-8-13(9-7-12)14(16)15(2,3)17-10-4-5-11-17;1-14-12-7-5-11(6-8-12)13-9-3-2-4-10-13;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;3*1-12-9-5-11(6-10-12)13-7-3-2-4-8-13;1-11-8-4-10(5-9-11)12-6-2-3-7-12;2*1-10(2,3)9(11)8-12-6-4-5-7-12;2*1-7-3-5-8(2)6-4-7/h9-16H,7-8H2,1-6H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;6-9H,4-5,10-11H2,1-3H3;5-8H,2-4,9-10H2,1H3;1-3,6-7H,4-5,8-10H2;3*11H,2-10H2,1H3;10H,2-9H2,1H3;2*4-8H2,1-3H3;2*3-6H2,1-2H3/q4*+1;;+1;;;;;2*+1;;
InChIKeyHQCYFBZFWZUNAM-UHFFFAOYSA-N
XLogP30.73
TPSA128.86 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds30
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002938.47
LogP ≤ 530.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1,4-dimethylpiperazine);bis(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);1-(4-methoxyphenyl)piperidine;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1,4-dimethylpiperazine);bis(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);1-(4-methoxyphenyl)piperidine;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium?
The IUPAC name of bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1,4-dimethylpiperazine);bis(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);1-(4-methoxyphenyl)piperidine;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium (CID 158554563) is bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1,4-dimethylpiperazine);bis(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);1-(4-methoxyphenyl)piperidine;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium.
What is the SMILES notation for bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1,4-dimethylpiperazine);bis(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);1-(4-methoxyphenyl)piperidine;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium?
The canonical SMILES for bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1,4-dimethylpiperazine);bis(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);1-(4-methoxyphenyl)piperidine;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium is CC(C)(C)C(=O)C[S+]1CCCC1.CC(C)(C)C(=O)C[S+]1CCCC1.CCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CN1CCC(N2CCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCN(C)CC1.CN1CCN(C)CC1.COc1ccc(N2CCCCC2)cc1.Cc1ccc(C(=O)C(C)(C)[S+]2CCCC2)cc1.O=C(C[S+]1CCCC1)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1,4-dimethylpiperazine);bis(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);1-(4-methoxyphenyl)piperidine;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium?
The InChIKey is HQCYFBZFWZUNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30I.C18H23OS.C18H15S.C15H21OS.C12H17NO.C12H15OS.3C11H22N2.C10H20N2.2C10H19OS.2C6H14N2/c1-7-21(3,4)17-9-13-19(14-10-17)23-20-15-11-18(12-16-20)22(5,6)8-2;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12-6-8-13(9-7-12)14(16)15(2,3)17-10-4-5-11-17;1-14-12-7-5-11(6-8-12)13-9-3-2-4-10-13;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;3*1-12-9-5-11(6-10-12)13-7-3-2-4-8-13;1-11-8-4-10(5-9-11)12-6-2-3-7-12;2*1-10(2,3)9(11)8-12-6-4-5-7-12;2*1-7-3-5-8(2)6-4-7/h9-16H,7-8H2,1-6H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;6-9H,4-5,10-11H2,1-3H3;5-8H,2-4,9-10H2,1H3;1-3,6-7H,4-5,8-10H2;3*11H,2-10H2,1H3;10H,2-9H2,1H3;2*4-8H2,1-3H3;2*3-6H2,1-2H3/q4*+1;;+1;;;;;2*+1;;.
What are the key properties of bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1,4-dimethylpiperazine);bis(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);1-(4-methoxyphenyl)piperidine;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium?
bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1,4-dimethylpiperazine);bis(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);1-(4-methoxyphenyl)piperidine;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium has a molecular weight of 2938.47 g/mol, XLogP of 30.73, 30 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1,4-dimethylpiperazine);bis(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);1-(4-methoxyphenyl)piperidine;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium is sourced from PubChem (CID 158554563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).