1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);bis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane;carbanide;bis(triphenylsulfanium)

C135H164O16S4-2 — CID 157459806

IUPAC1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);bis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane;carbanide;bis(triphenylsulfanium)
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1.CCOC(Oc1ccc(C(C)CC)cc1)C12CC3CC(CC(C3)C1)C2.[CH3-].[CH3-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H34O2.C20H32O2.2C18H15S.2C17H18O5S.2C10H14O.2CH3/c1-4-16(3)20-6-8-21(9-7-20)25-22(24-5-2)23-13-17-10-18(14-23)12-19(11-17)15-23;1-4-16(2)19-10-12-20(13-11-19)22-17(3)21-15-14-18-8-6-5-7-9-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-3-12(2)13-8-10-14(11-9-13)22-17(18)15-6-4-5-7-16(15)23(19,20)21;2*1-3-8(2)9-4-6-10(11)7-5-9;;/h6-9,16-19,22H,4-5,10-15H2,1-3H3;10-13,16-18H,4-9,14-15H2,1-3H3;2*1-15H;2*4-12H,3H2,1-2H3,(H,19,20,21);2*4-8,11H,3H2,1-2H3;2*1H3/q;;2*+1;;;;;2*-1/p-2
InChIKeyBTUASIMVQWQIIP-UHFFFAOYSA-L
MW2171.05 g/mol
LogP34.99
Rot. Bonds35

About 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);bis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane;carbanide;bis(triphenylsulfanium)

1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);bis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane;carbanide;bis(triphenylsulfanium) (PubChem CID 157459806) has the molecular formula C135H164O16S4-2 and a molecular weight of 2171.05 g/mol. Its IUPAC name is 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);bis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane;carbanide;bis(triphenylsulfanium).

Molecular Properties

Compound Name1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);bis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane;carbanide;bis(triphenylsulfanium)
PubChem CID157459806
Molecular FormulaC135H164O16S4-2
Molecular Weight2171.05 g/mol
Exact Mass2169.09
IUPAC Name1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);bis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane;carbanide;bis(triphenylsulfanium)
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1.CCOC(Oc1ccc(C(C)CC)cc1)C12CC3CC(CC(C3)C1)C2.[CH3-].[CH3-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H34O2.C20H32O2.2C18H15S.2C17H18O5S.2C10H14O.2CH3/c1-4-16(3)20-6-8-21(9-7-20)25-22(24-5-2)23-13-17-10-18(14-23)12-19(11-17)15-23;1-4-16(2)19-10-12-20(13-11-19)22-17(3)21-15-14-18-8-6-5-7-9-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-3-12(2)13-8-10-14(11-9-13)22-17(18)15-6-4-5-7-16(15)23(19,20)21;2*1-3-8(2)9-4-6-10(11)7-5-9;;/h6-9,16-19,22H,4-5,10-15H2,1-3H3;10-13,16-18H,4-9,14-15H2,1-3H3;2*1-15H;2*4-12H,3H2,1-2H3,(H,19,20,21);2*4-8,11H,3H2,1-2H3;2*1H3/q;;2*+1;;;;;2*-1/p-2
InChIKeyBTUASIMVQWQIIP-UHFFFAOYSA-L
XLogP34.99
TPSA244.38 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds35
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002171.05
LogP ≤ 534.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);bis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane;carbanide;bis(triphenylsulfanium)?
The IUPAC name of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);bis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane;carbanide;bis(triphenylsulfanium) (CID 157459806) is 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);bis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane;carbanide;bis(triphenylsulfanium).
What is the SMILES notation for 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);bis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane;carbanide;bis(triphenylsulfanium)?
The canonical SMILES for 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);bis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane;carbanide;bis(triphenylsulfanium) is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1.CCOC(Oc1ccc(C(C)CC)cc1)C12CC3CC(CC(C3)C1)C2.[CH3-].[CH3-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);bis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane;carbanide;bis(triphenylsulfanium)?
The InChIKey is BTUASIMVQWQIIP-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H34O2.C20H32O2.2C18H15S.2C17H18O5S.2C10H14O.2CH3/c1-4-16(3)20-6-8-21(9-7-20)25-22(24-5-2)23-13-17-10-18(14-23)12-19(11-17)15-23;1-4-16(2)19-10-12-20(13-11-19)22-17(3)21-15-14-18-8-6-5-7-9-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-3-12(2)13-8-10-14(11-9-13)22-17(18)15-6-4-5-7-16(15)23(19,20)21;2*1-3-8(2)9-4-6-10(11)7-5-9;;/h6-9,16-19,22H,4-5,10-15H2,1-3H3;10-13,16-18H,4-9,14-15H2,1-3H3;2*1-15H;2*4-12H,3H2,1-2H3,(H,19,20,21);2*4-8,11H,3H2,1-2H3;2*1H3/q;;2*+1;;;;;2*-1/p-2.
What are the key properties of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);bis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane;carbanide;bis(triphenylsulfanium)?
1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);bis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane;carbanide;bis(triphenylsulfanium) has a molecular weight of 2171.05 g/mol, XLogP of 34.99, 35 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);bis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane;carbanide;bis(triphenylsulfanium) is sourced from PubChem (CID 157459806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).