bis(1,2-bis[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene);ethane;1-(1-ethylcyclopentyl)oxy-3-propan-2-ylbenzene;4-hydroxybenzenesulfonic acid;6-hydroxynaphthalene-2-carboxylic acid;7-hydroxynaphthalene-2-sulfonic acid;8-hydroxynaphthalene-1-sulfonic acid;naphthalene-1,6-diol;naphthalene-1,7-diol;tris(4-propan-2-ylphenol)

C146H198O27S3 — CID 161296055

IUPACbis(1,2-bis[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene);ethane;1-(1-ethylcyclopentyl)oxy-3-propan-2-ylbenzene;4-hydroxybenzenesulfonic acid;6-hydroxynaphthalene-2-carboxylic acid;7-hydroxynaphthalene-2-sulfonic acid;8-hydroxynaphthalene-1-sulfonic acid;naphthalene-1,6-diol;naphthalene-1,7-diol;tris(4-propan-2-ylphenol)
SMILESCC.CC.CC.CC.CC.CC.CC(C)c1ccc(O)cc1.CC(C)c1ccc(O)cc1.CC(C)c1ccc(O)cc1.CC(C)c1ccc(OC(C)(C)C)c(OC(C)(C)C)c1.CC(C)c1ccc(OC(C)(C)C)c(OC(C)(C)C)c1.CCC1(Oc2cccc(C(C)C)c2)CCCC1.O=C(O)c1ccc2cc(O)ccc2c1.O=S(=O)(O)c1ccc(O)cc1.O=S(=O)(O)c1ccc2ccc(O)cc2c1.O=S(=O)(O)c1cccc2cccc(O)c12.Oc1ccc2c(O)cccc2c1.Oc1ccc2cccc(O)c2c1
InChIInChI=1S/2C17H28O2.C16H24O.C11H8O3.2C10H8O4S.2C10H8O2.3C9H12O.C6H6O4S.6C2H6/c2*1-12(2)13-9-10-14(18-16(3,4)5)15(11-13)19-17(6,7)8;1-4-16(10-5-6-11-16)17-15-9-7-8-14(12-15)13(2)3;12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10;11-9-3-1-7-2-4-10(15(12,13)14)6-8(7)5-9;11-8-5-1-3-7-4-2-6-9(10(7)8)15(12,13)14;11-8-4-5-9-7(6-8)2-1-3-10(9)12;11-8-5-4-7-2-1-3-10(12)9(7)6-8;3*1-7(2)8-3-5-9(10)6-4-8;7-5-1-3-6(4-2-5)11(8,9)10;6*1-2/h2*9-12H,1-8H3;7-9,12-13H,4-6,10-11H2,1-3H3;1-6,12H,(H,13,14);2*1-6,11H,(H,12,13,14);2*1-6,11-12H;3*3-7,10H,1-2H3;1-4,7H,(H,8,9,10);6*1-2H3
InChIKeyVGZHJIPUJXJKGJ-UHFFFAOYSA-N
MW2481.36 g/mol
LogP39.91
Rot. Bonds17

About bis(1,2-bis[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene);ethane;1-(1-ethylcyclopentyl)oxy-3-propan-2-ylbenzene;4-hydroxybenzenesulfonic acid;6-hydroxynaphthalene-2-carboxylic acid;7-hydroxynaphthalene-2-sulfonic acid;8-hydroxynaphthalene-1-sulfonic acid;naphthalene-1,6-diol;naphthalene-1,7-diol;tris(4-propan-2-ylphenol)

bis(1,2-bis[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene);ethane;1-(1-ethylcyclopentyl)oxy-3-propan-2-ylbenzene;4-hydroxybenzenesulfonic acid;6-hydroxynaphthalene-2-carboxylic acid;7-hydroxynaphthalene-2-sulfonic acid;8-hydroxynaphthalene-1-sulfonic acid;naphthalene-1,6-diol;naphthalene-1,7-diol;tris(4-propan-2-ylphenol) (PubChem CID 161296055) has the molecular formula C146H198O27S3 and a molecular weight of 2481.36 g/mol. Its IUPAC name is bis(1,2-bis[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene);ethane;1-(1-ethylcyclopentyl)oxy-3-propan-2-ylbenzene;4-hydroxybenzenesulfonic acid;6-hydroxynaphthalene-2-carboxylic acid;7-hydroxynaphthalene-2-sulfonic acid;8-hydroxynaphthalene-1-sulfonic acid;naphthalene-1,6-diol;naphthalene-1,7-diol;tris(4-propan-2-ylphenol).

Molecular Properties

Compound Namebis(1,2-bis[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene);ethane;1-(1-ethylcyclopentyl)oxy-3-propan-2-ylbenzene;4-hydroxybenzenesulfonic acid;6-hydroxynaphthalene-2-carboxylic acid;7-hydroxynaphthalene-2-sulfonic acid;8-hydroxynaphthalene-1-sulfonic acid;naphthalene-1,6-diol;naphthalene-1,7-diol;tris(4-propan-2-ylphenol)
PubChem CID161296055
Molecular FormulaC146H198O27S3
Molecular Weight2481.36 g/mol
Exact Mass2479.33
IUPAC Namebis(1,2-bis[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene);ethane;1-(1-ethylcyclopentyl)oxy-3-propan-2-ylbenzene;4-hydroxybenzenesulfonic acid;6-hydroxynaphthalene-2-carboxylic acid;7-hydroxynaphthalene-2-sulfonic acid;8-hydroxynaphthalene-1-sulfonic acid;naphthalene-1,6-diol;naphthalene-1,7-diol;tris(4-propan-2-ylphenol)
SMILESCC.CC.CC.CC.CC.CC.CC(C)c1ccc(O)cc1.CC(C)c1ccc(O)cc1.CC(C)c1ccc(O)cc1.CC(C)c1ccc(OC(C)(C)C)c(OC(C)(C)C)c1.CC(C)c1ccc(OC(C)(C)C)c(OC(C)(C)C)c1.CCC1(Oc2cccc(C(C)C)c2)CCCC1.O=C(O)c1ccc2cc(O)ccc2c1.O=S(=O)(O)c1ccc(O)cc1.O=S(=O)(O)c1ccc2ccc(O)cc2c1.O=S(=O)(O)c1cccc2cccc(O)c12.Oc1ccc2c(O)cccc2c1.Oc1ccc2cccc(O)c2c1
InChIInChI=1S/2C17H28O2.C16H24O.C11H8O3.2C10H8O4S.2C10H8O2.3C9H12O.C6H6O4S.6C2H6/c2*1-12(2)13-9-10-14(18-16(3,4)5)15(11-13)19-17(6,7)8;1-4-16(10-5-6-11-16)17-15-9-7-8-14(12-15)13(2)3;12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10;11-9-3-1-7-2-4-10(15(12,13)14)6-8(7)5-9;11-8-5-1-3-7-4-2-6-9(10(7)8)15(12,13)14;11-8-4-5-9-7(6-8)2-1-3-10(9)12;11-8-5-4-7-2-1-3-10(12)9(7)6-8;3*1-7(2)8-3-5-9(10)6-4-8;7-5-1-3-6(4-2-5)11(8,9)10;6*1-2/h2*9-12H,1-8H3;7-9,12-13H,4-6,10-11H2,1-3H3;1-6,12H,(H,13,14);2*1-6,11H,(H,12,13,14);2*1-6,11-12H;3*3-7,10H,1-2H3;1-4,7H,(H,8,9,10);6*1-2H3
InChIKeyVGZHJIPUJXJKGJ-UHFFFAOYSA-N
XLogP39.91
TPSA469.09 Ų
H-Bond Donors15
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002481.36
LogP ≤ 539.91
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(1,2-bis[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene);ethane;1-(1-ethylcyclopentyl)oxy-3-propan-2-ylbenzene;4-hydroxybenzenesulfonic acid;6-hydroxynaphthalene-2-carboxylic acid;7-hydroxynaphthalene-2-sulfonic acid;8-hydroxynaphthalene-1-sulfonic acid;naphthalene-1,6-diol;naphthalene-1,7-diol;tris(4-propan-2-ylphenol) with MolForge

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Related Compounds

[6-Methoxy-2-oxo-4-(trifluoromethyl)chromen-7-yl] methanesulfonate;methyl 2-(6,7-dimethyl-2-oxochromen-4-yl)oxysulfonylbenzoate;(2-oxochromen-4-yl) 3,5-bis(trifluoromethyl)benzenesulfonate;(2-oxochromen-4-yl) 4-methoxybenzenesulfonate;(2-oxochromen-4-yl) 4-methylbenzenesulfonate;(2-oxochromen-4-yl) 2,3,4,5,6-pentafluorobenzenesulfonate;(2-oxochromen-4-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 160027480
4-[6-[(2-Ethyl-2-adamantyl)oxycarbonyloxy]-7-fluoronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
CID 177111688
4-[3-(1-Propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxynaphthalene-1-sulfonic acid
CID 177111899
4-Sulfonaphthalene-2,7-dicarboxylic acid;5-(4-sulfophenoxy)benzene-1,3-dicarboxylic acid
CID 87214682
4-(3-Acetyloxy-7-sulfonaphthalen-1-yl)-7-[2-oxo-2-(4-sulfonaphthalen-1-yl)oxyethyl]naphthalene-2-sulfonic acid
CID 126556482
2-[1-[3-[3,5-Dicyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]carbonylphenyl]cyclohexyl]propan-2-yl]-5-methyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid
CID 126723651
3-[(3-Hydroxy-1-adamantyl)methoxycarbonyl]-6-[[3-hydroxy-5-[(3-phenyl-5-sulfobenzoyl)oxymethyl]-1-adamantyl]oxy]naphthalene-1-sulfonic acid
CID 129103126
2-[1-[4-[3-Cyclohexyl-5-sulfo-2-[2,4,6-tri(propan-2-yl)benzoyl]oxyphenyl]cyclohexyl]propan-2-yl]-5-methyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid
CID 129106058
4-[2-[1-[3-[5-Cyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]sulfonyl-3-[3-[1-[3-propan-2-yl-2-sulfo-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]ethyl]cyclohexyl]phenyl]cyclohexyl]propan-2-yl]-4,6-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 134240828
7-[2-[2-(Adamantane-1-carbonyloxy)-4-methyl-5-sulfophenyl]propyl]-4-hydroxynaphthalene-1-sulfonic acid
CID 134384514
4-[4-[3-[4-[5-[4-[7-[3-[5-(4-Cyclododecylbenzoyl)oxy-3-cyclopentyl-2-sulfophenyl]cyclopentyl]cyclododecyl]phenyl]sulfonyloxy-3-cyclohexyl-2-sulfophenyl]cyclohexyl]cyclohexyl]benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 146264780
3-(3-Acetyloxy-7-sulfonaphthalen-1-yl)-8-[2-oxo-2-(4-sulfonaphthalen-1-yl)oxyethyl]naphthalene-2-sulfonic acid
CID 154992702

Frequently Asked Questions

What is the IUPAC name of bis(1,2-bis[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene);ethane;1-(1-ethylcyclopentyl)oxy-3-propan-2-ylbenzene;4-hydroxybenzenesulfonic acid;6-hydroxynaphthalene-2-carboxylic acid;7-hydroxynaphthalene-2-sulfonic acid;8-hydroxynaphthalene-1-sulfonic acid;naphthalene-1,6-diol;naphthalene-1,7-diol;tris(4-propan-2-ylphenol)?
The IUPAC name of bis(1,2-bis[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene);ethane;1-(1-ethylcyclopentyl)oxy-3-propan-2-ylbenzene;4-hydroxybenzenesulfonic acid;6-hydroxynaphthalene-2-carboxylic acid;7-hydroxynaphthalene-2-sulfonic acid;8-hydroxynaphthalene-1-sulfonic acid;naphthalene-1,6-diol;naphthalene-1,7-diol;tris(4-propan-2-ylphenol) (CID 161296055) is bis(1,2-bis[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene);ethane;1-(1-ethylcyclopentyl)oxy-3-propan-2-ylbenzene;4-hydroxybenzenesulfonic acid;6-hydroxynaphthalene-2-carboxylic acid;7-hydroxynaphthalene-2-sulfonic acid;8-hydroxynaphthalene-1-sulfonic acid;naphthalene-1,6-diol;naphthalene-1,7-diol;tris(4-propan-2-ylphenol).
What is the SMILES notation for bis(1,2-bis[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene);ethane;1-(1-ethylcyclopentyl)oxy-3-propan-2-ylbenzene;4-hydroxybenzenesulfonic acid;6-hydroxynaphthalene-2-carboxylic acid;7-hydroxynaphthalene-2-sulfonic acid;8-hydroxynaphthalene-1-sulfonic acid;naphthalene-1,6-diol;naphthalene-1,7-diol;tris(4-propan-2-ylphenol)?
The canonical SMILES for bis(1,2-bis[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene);ethane;1-(1-ethylcyclopentyl)oxy-3-propan-2-ylbenzene;4-hydroxybenzenesulfonic acid;6-hydroxynaphthalene-2-carboxylic acid;7-hydroxynaphthalene-2-sulfonic acid;8-hydroxynaphthalene-1-sulfonic acid;naphthalene-1,6-diol;naphthalene-1,7-diol;tris(4-propan-2-ylphenol) is CC.CC.CC.CC.CC.CC.CC(C)c1ccc(O)cc1.CC(C)c1ccc(O)cc1.CC(C)c1ccc(O)cc1.CC(C)c1ccc(OC(C)(C)C)c(OC(C)(C)C)c1.CC(C)c1ccc(OC(C)(C)C)c(OC(C)(C)C)c1.CCC1(Oc2cccc(C(C)C)c2)CCCC1.O=C(O)c1ccc2cc(O)ccc2c1.O=S(=O)(O)c1ccc(O)cc1.O=S(=O)(O)c1ccc2ccc(O)cc2c1.O=S(=O)(O)c1cccc2cccc(O)c12.Oc1ccc2c(O)cccc2c1.Oc1ccc2cccc(O)c2c1.
What is the InChIKey of bis(1,2-bis[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene);ethane;1-(1-ethylcyclopentyl)oxy-3-propan-2-ylbenzene;4-hydroxybenzenesulfonic acid;6-hydroxynaphthalene-2-carboxylic acid;7-hydroxynaphthalene-2-sulfonic acid;8-hydroxynaphthalene-1-sulfonic acid;naphthalene-1,6-diol;naphthalene-1,7-diol;tris(4-propan-2-ylphenol)?
The InChIKey is VGZHJIPUJXJKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H28O2.C16H24O.C11H8O3.2C10H8O4S.2C10H8O2.3C9H12O.C6H6O4S.6C2H6/c2*1-12(2)13-9-10-14(18-16(3,4)5)15(11-13)19-17(6,7)8;1-4-16(10-5-6-11-16)17-15-9-7-8-14(12-15)13(2)3;12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10;11-9-3-1-7-2-4-10(15(12,13)14)6-8(7)5-9;11-8-5-1-3-7-4-2-6-9(10(7)8)15(12,13)14;11-8-4-5-9-7(6-8)2-1-3-10(9)12;11-8-5-4-7-2-1-3-10(12)9(7)6-8;3*1-7(2)8-3-5-9(10)6-4-8;7-5-1-3-6(4-2-5)11(8,9)10;6*1-2/h2*9-12H,1-8H3;7-9,12-13H,4-6,10-11H2,1-3H3;1-6,12H,(H,13,14);2*1-6,11H,(H,12,13,14);2*1-6,11-12H;3*3-7,10H,1-2H3;1-4,7H,(H,8,9,10);6*1-2H3.
What are the key properties of bis(1,2-bis[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene);ethane;1-(1-ethylcyclopentyl)oxy-3-propan-2-ylbenzene;4-hydroxybenzenesulfonic acid;6-hydroxynaphthalene-2-carboxylic acid;7-hydroxynaphthalene-2-sulfonic acid;8-hydroxynaphthalene-1-sulfonic acid;naphthalene-1,6-diol;naphthalene-1,7-diol;tris(4-propan-2-ylphenol)?
bis(1,2-bis[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene);ethane;1-(1-ethylcyclopentyl)oxy-3-propan-2-ylbenzene;4-hydroxybenzenesulfonic acid;6-hydroxynaphthalene-2-carboxylic acid;7-hydroxynaphthalene-2-sulfonic acid;8-hydroxynaphthalene-1-sulfonic acid;naphthalene-1,6-diol;naphthalene-1,7-diol;tris(4-propan-2-ylphenol) has a molecular weight of 2481.36 g/mol, XLogP of 39.91, 17 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2-bis[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene);ethane;1-(1-ethylcyclopentyl)oxy-3-propan-2-ylbenzene;4-hydroxybenzenesulfonic acid;6-hydroxynaphthalene-2-carboxylic acid;7-hydroxynaphthalene-2-sulfonic acid;8-hydroxynaphthalene-1-sulfonic acid;naphthalene-1,6-diol;naphthalene-1,7-diol;tris(4-propan-2-ylphenol) is sourced from PubChem (CID 161296055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).