1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;tetrakis(ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide);5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl-pentylazanide;[4-(2-methylbutan-2-yl)phenyl]iodanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium

C173H241FIN15O2S4 — CID 158030722

IUPAC1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;tetrakis(ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide);5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl-pentylazanide;[4-(2-methylbutan-2-yl)phenyl]iodanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium
SMILESCC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CCC(C)(C)c1ccc([IH+])cc1.CCCCC[N-]CCCCCN1CCN(c2ccc(F)cc2)CC1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CC[N-]CCCCCN1CCN(c2ccccc2)CC1.CC[N-]CCCCCN1CCN(c2ccccc2)CC1.CC[N-]CCCCCN1CCN(c2ccccc2)CC1.CC[N-]CCCCCN1CCN(c2ccccc2)CC1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H33FN3.C20H29OS.C18H23OS.C18H13S.C18H15S.4C17H28N3.C11H16I/c1-2-3-5-12-22-13-6-4-7-14-23-15-17-24(18-16-23)20-10-8-19(21)9-11-20;1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4*1-2-18-11-7-4-8-12-19-13-15-20(16-14-19)17-9-5-3-6-10-17;1-4-11(2,3)9-5-7-10(12)8-6-9/h8-11H,2-7,12-18H2,1H3;10-13,16H,3-9,14-15H2,1-2H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-13H;1-15H;4*3,5-6,9-10H,2,4,7-8,11-16H2,1H3;5-8,12H,4H2,1-3H3/q-1;4*+1;4*-1;+1
InChIKeyFHDOITZRXOQBPX-UHFFFAOYSA-N
MW2837.10 g/mol
LogP38.41
Rot. Bonds58

About 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;tetrakis(ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide);5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl-pentylazanide;[4-(2-methylbutan-2-yl)phenyl]iodanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;tetrakis(ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide);5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl-pentylazanide;[4-(2-methylbutan-2-yl)phenyl]iodanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium (PubChem CID 158030722) has the molecular formula C173H241FIN15O2S4 and a molecular weight of 2837.10 g/mol. Its IUPAC name is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;tetrakis(ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide);5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl-pentylazanide;[4-(2-methylbutan-2-yl)phenyl]iodanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium.

Molecular Properties

Compound Name1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;tetrakis(ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide);5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl-pentylazanide;[4-(2-methylbutan-2-yl)phenyl]iodanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium
PubChem CID158030722
Molecular FormulaC173H241FIN15O2S4
Molecular Weight2837.10 g/mol
Exact Mass2834.71
IUPAC Name1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;tetrakis(ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide);5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl-pentylazanide;[4-(2-methylbutan-2-yl)phenyl]iodanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium
SMILESCC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CCC(C)(C)c1ccc([IH+])cc1.CCCCC[N-]CCCCCN1CCN(c2ccc(F)cc2)CC1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CC[N-]CCCCCN1CCN(c2ccccc2)CC1.CC[N-]CCCCCN1CCN(c2ccccc2)CC1.CC[N-]CCCCCN1CCN(c2ccccc2)CC1.CC[N-]CCCCCN1CCN(c2ccccc2)CC1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H33FN3.C20H29OS.C18H23OS.C18H13S.C18H15S.4C17H28N3.C11H16I/c1-2-3-5-12-22-13-6-4-7-14-23-15-17-24(18-16-23)20-10-8-19(21)9-11-20;1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4*1-2-18-11-7-4-8-12-19-13-15-20(16-14-19)17-9-5-3-6-10-17;1-4-11(2,3)9-5-7-10(12)8-6-9/h8-11H,2-7,12-18H2,1H3;10-13,16H,3-9,14-15H2,1-2H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-13H;1-15H;4*3,5-6,9-10H,2,4,7-8,11-16H2,1H3;5-8,12H,4H2,1-3H3/q-1;4*+1;4*-1;+1
InChIKeyFHDOITZRXOQBPX-UHFFFAOYSA-N
XLogP38.41
TPSA129.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds58
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002837.10
LogP ≤ 538.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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': 'iodine', 'substructure': 'N/A'}

Analyze 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;tetrakis(ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide);5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl-pentylazanide;[4-(2-methylbutan-2-yl)phenyl]iodanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;tetrakis(ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide);5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl-pentylazanide;[4-(2-methylbutan-2-yl)phenyl]iodanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium?
The IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;tetrakis(ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide);5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl-pentylazanide;[4-(2-methylbutan-2-yl)phenyl]iodanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium (CID 158030722) is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;tetrakis(ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide);5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl-pentylazanide;[4-(2-methylbutan-2-yl)phenyl]iodanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium.
What is the SMILES notation for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;tetrakis(ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide);5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl-pentylazanide;[4-(2-methylbutan-2-yl)phenyl]iodanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium?
The canonical SMILES for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;tetrakis(ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide);5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl-pentylazanide;[4-(2-methylbutan-2-yl)phenyl]iodanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium is CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CCC(C)(C)c1ccc([IH+])cc1.CCCCC[N-]CCCCCN1CCN(c2ccc(F)cc2)CC1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CC[N-]CCCCCN1CCN(c2ccccc2)CC1.CC[N-]CCCCCN1CCN(c2ccccc2)CC1.CC[N-]CCCCCN1CCN(c2ccccc2)CC1.CC[N-]CCCCCN1CCN(c2ccccc2)CC1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;tetrakis(ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide);5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl-pentylazanide;[4-(2-methylbutan-2-yl)phenyl]iodanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium?
The InChIKey is FHDOITZRXOQBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33FN3.C20H29OS.C18H23OS.C18H13S.C18H15S.4C17H28N3.C11H16I/c1-2-3-5-12-22-13-6-4-7-14-23-15-17-24(18-16-23)20-10-8-19(21)9-11-20;1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4*1-2-18-11-7-4-8-12-19-13-15-20(16-14-19)17-9-5-3-6-10-17;1-4-11(2,3)9-5-7-10(12)8-6-9/h8-11H,2-7,12-18H2,1H3;10-13,16H,3-9,14-15H2,1-2H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-13H;1-15H;4*3,5-6,9-10H,2,4,7-8,11-16H2,1H3;5-8,12H,4H2,1-3H3/q-1;4*+1;4*-1;+1.
What are the key properties of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;tetrakis(ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide);5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl-pentylazanide;[4-(2-methylbutan-2-yl)phenyl]iodanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium?
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;tetrakis(ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide);5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl-pentylazanide;[4-(2-methylbutan-2-yl)phenyl]iodanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium has a molecular weight of 2837.10 g/mol, XLogP of 38.41, 58 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;tetrakis(ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide);5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl-pentylazanide;[4-(2-methylbutan-2-yl)phenyl]iodanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium is sourced from PubChem (CID 158030722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).